Basic information
- CAS
16401-41-5- Standard SMILES
O=C(O)CSCc1ccsc1- InChIKey
DSWBMKLXQKVTDK-UHFFFAOYSA-N- Molecular formula
- C7H8O2S2
- Average molar mass
- 188.3 g/mol
- Monoisotopic mass
- 187.99657184
Names & identifiers
- Preferred name
- [(Thien-3-ylmethyl)thio]acetic acid
- IUPAC
- 2-(thiophen-3-ylmethylsulfanyl)acetic acid
- English name
- (THIEN-3-YLMETHYL)THIO]ACETIC ACID
- Molecular formula
- C7H8O2S2
- Molecular weight
- 188.27
Names & synonyms
16401-41-5[(thien-3-ylmethyl)thio]acetic acid2-[(thiophen-3-ylmethyl)sulfanyl]acetic acid2-(thiophen-3-ylmethylsulfanyl)acetic Acid(THIEN-3-YLMETHYL)THIO]ACETIC ACID2-{[(thiophen-3-yl)methyl]sulfanyl}acetic acid(Thien-3-ylmethyl)thio]aceticacidHMS1741D18SCHEMBL13315842DTXSID80275395RAA40141AKOS008057968
Show more names
Acetic acid, 2-[(3-thienylmethyl)thio]-
2-(3-thienylmethylsulfanyl)acetic acidNCGC00336832-01CS-0234855{[(Thiophen-3-yl)methyl]sulfanyl}acetic acidEN300-14851G25418AB01329703-02Z107334134
Database identifiers
- CAS
16401-41-5- PubChem CID
- 37150
- DTXSID
DTXSID80275395
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 90.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Boiling point
- 337.9 · 337.9±27.0 °C(Predicted)
- Density
- 1.375 · 1.375±0.06 g/cm3(Predicted)
- pka
- 3.78 · 3.78±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers5 total
Ryan Scientific, Inc.[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
ENAMINE-CHI[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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