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Substance Name: beta-Sulfolene
RN: 77-79-2
UNII: Z6003L44MN
InChIKey: MBDNRNMVTZADMQ-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data
  • Tumor Data

Molecular Formula

  • C4-H6-O2-S

Molecular Weight

  • 118.1554
 
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Names and Synonyms

Results Name

  • beta-Sulfolene

Name of Substance

  • 2,5-Dihydrothiophene 1,1-dioxide

Synonyms

  • 1-Thia-3-cyclopentene 1,1-dioxide
  • 2,5-Dihydrothiophene 1,1-dioxide
  • 2,5-Dihydrothiophene dioxide
  • 2,5-Dihydrothiophene sulfone
  • 3-Sulfolene
  • 5-17-01-00177 (Beilstein Handbook Reference)
  • AI3-23457
  • beta-Sulfolene
  • BRN 0107004
  • Butadiene sulfone
  • CCRIS 569
  • EINECS 201-059-7
  • HSDB 2903
  • NCI-C04557
  • NSC 48532
  • Thiophene, 2,5-dihydro-, 1,1-dioxide
  • UNII-Z6003L44MN

Systematic Names

  • 2,5-Dihydrothiophene 1,1-dioxide
  • 3-Sulfolene
  • Thiophene, 2,5-dihydro-, 1,1-dioxide

Superlist Names

  • 3-Sulfolene
  • Thiophene, 2,5-dihydro-, 1,1-dioxide

Registry Numbers

CAS Registry Number

  • 77-79-2

FDA UNII

  • Z6003L44MN

System Generated Number

  • 0000077792

Structure Descriptors

InChI

1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2

InChIKey

MBDNRNMVTZADMQ-UHFFFAOYSA-N

Smiles

C1C=CCS1(=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1700mg/kg (1700mg/kg)   Pharmaceutical Chemistry Journal Vol. 12, Pg. 1568, 1978.
mouse LD50 oral 1600mg/kg (1600mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

GASTROINTESTINAL: CHANGE IN STRUCTURE OR FUNCTION OF ESOPHAGUS
National Technical Information Service. Vol. OTS0534337,
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
rat LD50 intraperitoneal 3200mg/kg (3200mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
National Technical Information Service. Vol. OTS0534337,
rat LD50 oral 2547mg/kg (2547mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: TREMOR

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
National Technical Information Service. Vol. OTS0546574,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 64.5 deg C   EXP
log P (octanol-water) -0.450 (none)   EST
Water Solubility 2.47E+05 mg/L 25 EST
Vapor Pressure 0.341 mm Hg 25 EST
Henry's Law Constant 4.30E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.74E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.