Basic information
- CAS
3445-76-9- Standard SMILES
S=c1cc(-c2ccccc2)ss1- InChIKey
NYJHOCZVKHRRLG-UHFFFAOYSA-N- Molecular formula
- C9H6S3
- Average molar mass
- 210.3 g/mol
- Monoisotopic mass
- 209.96316371
Overview
structure in first source
Names & identifiers
- Preferred name
- 3H-1,2-Dithiole-3-thione, 5-phenyl-
- IUPAC
- 5-phenyldithiole-3-thione
- English name
- 5-Phenyl-3H-1,2-dithiole-3-thione
- Molecular formula
- C9H6S3
- Molecular weight
- 210.34
Names & synonyms
3445-76-93H-1,2-Dithiole-3-thione, 5-phenyl-5-phenyl-1,2-dithiole-3-thioneKBR7H7H8Z5NSC-160617NSC-185350DTXSID30188022RefChem:957225-Ph-D-TDTXCID601105135-Phenyl-3H-1,2-dithiole-3-thione5-phenyldithiole-3-thione
Show more names
5-Phenyl-[1,2]dithiole-3-thioneNSC160617NSC185350NSC 160617NSC 1853503H-1,2-Dithiole-3-thione,5-phenyl-Maybridge4_003522UNII-KBR7H7H8Z5
Database identifiers
- CAS
3445-76-9- PubChem CID
- 76982
- DTXSID
DTXSID30188022- ChEMBL
CHEMBL181190- UNII
- KBR7H7H8Z5
- Nikkaji
- J132.882D
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 82.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 214
Experimental & physicochemical properties
LogP3.67
Physicochemical properties
- Boiling point
- 309.88 °C · 309.88°C (rough estimate)
- Density
- 1.3287 · 1.3287 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- FDA UNII
- 7 H7H8Z5 · KBR7H7H8Z5
Chemistry & industry
Suppliers2 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
5 records
Compound notes
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