3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid

C13H13NO2S2 — CID 79147949

IUPAC3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1cc(SCc2ccsc2C(=O)O)ccc1N
InChIInChI=1S/C13H13NO2S2/c1-8-6-10(2-3-11(8)14)18-7-9-4-5-17-12(9)13(15)16/h2-6H,7,14H2,1H3,(H,15,16)
InChIKeyBKORSXLGMXWAOU-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.63
Rot. Bonds4

About 3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid

3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 79147949) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID79147949
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1cc(SCc2ccsc2C(=O)O)ccc1N
InChIInChI=1S/C13H13NO2S2/c1-8-6-10(2-3-11(8)14)18-7-9-4-5-17-12(9)13(15)16/h2-6H,7,14H2,1H3,(H,15,16)
InChIKeyBKORSXLGMXWAOU-UHFFFAOYSA-N
XLogP3.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 79147949) is 3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid is Cc1cc(SCc2ccsc2C(=O)O)ccc1N.
What is the InChIKey of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is BKORSXLGMXWAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-8-6-10(2-3-11(8)14)18-7-9-4-5-17-12(9)13(15)16/h2-6H,7,14H2,1H3,(H,15,16).
What are the key properties of 3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 279.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79147949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).