2-(thiophen-3-ylmethylsulfanyl)benzoic acid

C12H10O2S2 — CID 7131037

IUPAC2-(thiophen-3-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccsc1
InChIInChI=1S/C12H10O2S2/c13-12(14)10-3-1-2-4-11(10)16-8-9-5-6-15-7-9/h1-7H,8H2,(H,13,14)
InChIKeyZNSHPJTYGIZOKH-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.74
Rot. Bonds4

About 2-(thiophen-3-ylmethylsulfanyl)benzoic acid

2-(thiophen-3-ylmethylsulfanyl)benzoic acid (PubChem CID 7131037) has the molecular formula C12H10O2S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(thiophen-3-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(thiophen-3-ylmethylsulfanyl)benzoic acid
PubChem CID7131037
Molecular FormulaC12H10O2S2
Molecular Weight250.34 g/mol
Exact Mass250.01
IUPAC Name2-(thiophen-3-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccsc1
InChIInChI=1S/C12H10O2S2/c13-12(14)10-3-1-2-4-11(10)16-8-9-5-6-15-7-9/h1-7H,8H2,(H,13,14)
InChIKeyZNSHPJTYGIZOKH-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-3-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-(thiophen-3-ylmethylsulfanyl)benzoic acid (CID 7131037) is 2-(thiophen-3-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(thiophen-3-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(thiophen-3-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccccc1SCc1ccsc1.
What is the InChIKey of 2-(thiophen-3-ylmethylsulfanyl)benzoic acid?
The InChIKey is ZNSHPJTYGIZOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S2/c13-12(14)10-3-1-2-4-11(10)16-8-9-5-6-15-7-9/h1-7H,8H2,(H,13,14).
What are the key properties of 2-(thiophen-3-ylmethylsulfanyl)benzoic acid?
2-(thiophen-3-ylmethylsulfanyl)benzoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-3-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 7131037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).