5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid

C12H9ClO2S2 — CID 4065490

IUPAC5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1CSc1cccs1
InChIInChI=1S/C12H9ClO2S2/c13-9-4-3-8(10(6-9)12(14)15)7-17-11-2-1-5-16-11/h1-6H,7H2,(H,14,15)
InChIKeyCMOAJAQRASZGTA-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.39
Rot. Bonds4

About 5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid

5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid (PubChem CID 4065490) has the molecular formula C12H9ClO2S2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid
PubChem CID4065490
Molecular FormulaC12H9ClO2S2
Molecular Weight284.79 g/mol
Exact Mass283.97
IUPAC Name5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1CSc1cccs1
InChIInChI=1S/C12H9ClO2S2/c13-9-4-3-8(10(6-9)12(14)15)7-17-11-2-1-5-16-11/h1-6H,7H2,(H,14,15)
InChIKeyCMOAJAQRASZGTA-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid (CID 4065490) is 5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1cc(Cl)ccc1CSc1cccs1.
What is the InChIKey of 5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is CMOAJAQRASZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S2/c13-9-4-3-8(10(6-9)12(14)15)7-17-11-2-1-5-16-11/h1-6H,7H2,(H,14,15).
What are the key properties of 5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid?
5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 284.79 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(thiophen-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 4065490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).