6-oxo-6-(4-sulfanylanilino)hexanoic acid

C12H15NO3S — CID 139939209

IUPAC6-oxo-6-(4-sulfanylanilino)hexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1ccc(S)cc1
InChIInChI=1S/C12H15NO3S/c14-11(3-1-2-4-12(15)16)13-9-5-7-10(17)8-6-9/h5-8,17H,1-4H2,(H,13,14)(H,15,16)
InChIKeyXNIMMOBPQMQCRG-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.56
Rot. Bonds6

About 6-oxo-6-(4-sulfanylanilino)hexanoic acid

6-oxo-6-(4-sulfanylanilino)hexanoic acid (PubChem CID 139939209) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 6-oxo-6-(4-sulfanylanilino)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(4-sulfanylanilino)hexanoic acid
PubChem CID139939209
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name6-oxo-6-(4-sulfanylanilino)hexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1ccc(S)cc1
InChIInChI=1S/C12H15NO3S/c14-11(3-1-2-4-12(15)16)13-9-5-7-10(17)8-6-9/h5-8,17H,1-4H2,(H,13,14)(H,15,16)
InChIKeyXNIMMOBPQMQCRG-UHFFFAOYSA-N
XLogP2.56
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-oxo-6-(4-sulfanylanilino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(4-hydroxyanilino)-8-oxooctanoic acid
CID 59835382
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840
7-(4-fluoroanilino)-7-oxoheptanoic acid
CID 68559650
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
CID 57326777
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
benzenethiol;hexanedioic acid
CID 70583090
6-oxo-6-(thiophen-3-ylamino)hexanoic acid
CID 66350156
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(4-sulfanylanilino)hexanoic acid?
The IUPAC name of 6-oxo-6-(4-sulfanylanilino)hexanoic acid (CID 139939209) is 6-oxo-6-(4-sulfanylanilino)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(4-sulfanylanilino)hexanoic acid?
The canonical SMILES for 6-oxo-6-(4-sulfanylanilino)hexanoic acid is O=C(O)CCCCC(=O)Nc1ccc(S)cc1.
What is the InChIKey of 6-oxo-6-(4-sulfanylanilino)hexanoic acid?
The InChIKey is XNIMMOBPQMQCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(3-1-2-4-12(15)16)13-9-5-7-10(17)8-6-9/h5-8,17H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 6-oxo-6-(4-sulfanylanilino)hexanoic acid?
6-oxo-6-(4-sulfanylanilino)hexanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(4-sulfanylanilino)hexanoic acid is sourced from PubChem (CID 139939209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).