3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid

C13H12O2S2 — CID 55246473

IUPAC3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1cccc(SCc2ccsc2C(=O)O)c1
InChIInChI=1S/C13H12O2S2/c1-9-3-2-4-11(7-9)17-8-10-5-6-16-12(10)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKeySHUCROOKRJYVFX-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.05
Rot. Bonds4

About 3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid

3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 55246473) has the molecular formula C13H12O2S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID55246473
Molecular FormulaC13H12O2S2
Molecular Weight264.37 g/mol
Exact Mass264.03
IUPAC Name3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1cccc(SCc2ccsc2C(=O)O)c1
InChIInChI=1S/C13H12O2S2/c1-9-3-2-4-11(7-9)17-8-10-5-6-16-12(10)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKeySHUCROOKRJYVFX-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 55246473) is 3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid is Cc1cccc(SCc2ccsc2C(=O)O)c1.
What is the InChIKey of 3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is SHUCROOKRJYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S2/c1-9-3-2-4-11(7-9)17-8-10-5-6-16-12(10)13(14)15/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 264.37 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55246473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).