6-(3-methylsulfanylanilino)-6-oxohexanoic acid

C13H17NO3S — CID 43529412

IUPAC6-(3-methylsulfanylanilino)-6-oxohexanoic acid
SMILESCSc1cccc(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-18-11-6-4-5-10(9-11)14-12(15)7-2-3-8-13(16)17/h4-6,9H,2-3,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyAOKGKHRRBBORBZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.99
Rot. Bonds7

About 6-(3-methylsulfanylanilino)-6-oxohexanoic acid

6-(3-methylsulfanylanilino)-6-oxohexanoic acid (PubChem CID 43529412) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 6-(3-methylsulfanylanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-methylsulfanylanilino)-6-oxohexanoic acid
PubChem CID43529412
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name6-(3-methylsulfanylanilino)-6-oxohexanoic acid
SMILESCSc1cccc(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-18-11-6-4-5-10(9-11)14-12(15)7-2-3-8-13(16)17/h4-6,9H,2-3,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyAOKGKHRRBBORBZ-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
4-(3-methylsulfanylanilino)-4-oxobutanoate
CID 4085618
4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
CID 43329736
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
3-(ethylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 62831539
4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 5032574
2-isocyano-N-(3-methylsulfanylphenyl)acetamide
CID 108814742
4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 18229409
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840
3-(benzenesulfonamido)-N-(3-methylsulfanylphenyl)propanamide
CID 32728448
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfanylanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(3-methylsulfanylanilino)-6-oxohexanoic acid (CID 43529412) is 6-(3-methylsulfanylanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-methylsulfanylanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(3-methylsulfanylanilino)-6-oxohexanoic acid is CSc1cccc(NC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-(3-methylsulfanylanilino)-6-oxohexanoic acid?
The InChIKey is AOKGKHRRBBORBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18-11-6-4-5-10(9-11)14-12(15)7-2-3-8-13(16)17/h4-6,9H,2-3,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 6-(3-methylsulfanylanilino)-6-oxohexanoic acid?
6-(3-methylsulfanylanilino)-6-oxohexanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfanylanilino)-6-oxohexanoic acid is sourced from PubChem (CID 43529412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).