3-(thiophen-2-ylsulfanylmethyl)benzoic acid

C12H10O2S2 — CID 2819674

IUPAC3-(thiophen-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CSc2cccs2)c1
InChIInChI=1S/C12H10O2S2/c13-12(14)10-4-1-3-9(7-10)8-16-11-5-2-6-15-11/h1-7H,8H2,(H,13,14)
InChIKeyWSMPZJFCOIZVQR-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.74
Rot. Bonds4

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

3-(thiophen-2-ylsulfanylmethyl)benzoic acid (PubChem CID 2819674) has the molecular formula C12H10O2S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(thiophen-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(thiophen-2-ylsulfanylmethyl)benzoic acid
PubChem CID2819674
Molecular FormulaC12H10O2S2
Molecular Weight250.34 g/mol
Exact Mass250.01
IUPAC Name3-(thiophen-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CSc2cccs2)c1
InChIInChI=1S/C12H10O2S2/c13-12(14)10-4-1-3-9(7-10)8-16-11-5-2-6-15-11/h1-7H,8H2,(H,13,14)
InChIKeyWSMPZJFCOIZVQR-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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Related Compounds

Suprofen
CID 5359
Tiaprofenic Acid
CID 5468
Benzo(b)thiophene-2-carboxylic acid
CID 95864
(o-Carboxyphenylthio)acetic acid
CID 8660
4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
Dibenzothiophene-4-carboxylic acid
CID 29886
2-(2-Thienylcarbonyl)benzoic acid
CID 282654
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
4,5,6,7-Tetrahydro-1-benzothiophene-3-carboxylic acid
CID 767738
4-(Ethylthio)benzoic acid
CID 83231
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-(thiophen-2-ylsulfanylmethyl)benzoic acid (CID 2819674) is 3-(thiophen-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-(thiophen-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-(thiophen-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1cccc(CSc2cccs2)c1.
What is the InChIKey of 3-(thiophen-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is WSMPZJFCOIZVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S2/c13-12(14)10-4-1-3-9(7-10)8-16-11-5-2-6-15-11/h1-7H,8H2,(H,13,14).
What are the key properties of 3-(thiophen-2-ylsulfanylmethyl)benzoic acid?
3-(thiophen-2-ylsulfanylmethyl)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 3-(thiophen-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 2819674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).