1-(4-aminophenyl)-2-sulfanylethanone

C8H9NOS — CID 89175546

IUPAC1-(4-aminophenyl)-2-sulfanylethanone
SMILESNc1ccc(C(=O)CS)cc1
InChIInChI=1S/C8H9NOS/c9-7-3-1-6(2-4-7)8(10)5-11/h1-4,11H,5,9H2
InChIKeyAFDWOCUCVQHZIT-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.38
Rot. Bonds2

About 1-(4-aminophenyl)-2-sulfanylethanone

1-(4-aminophenyl)-2-sulfanylethanone (PubChem CID 89175546) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-sulfanylethanone
PubChem CID89175546
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name1-(4-aminophenyl)-2-sulfanylethanone
SMILESNc1ccc(C(=O)CS)cc1
InChIInChI=1S/C8H9NOS/c9-7-3-1-6(2-4-7)8(10)5-11/h1-4,11H,5,9H2
InChIKeyAFDWOCUCVQHZIT-UHFFFAOYSA-N
XLogP1.38
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-aminophenyl)-2-sulfanylethanone 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

1-(4-aminophenyl)-2-hydroxyethanone
CID 19755805
1-(4-aminophenyl)propan-1-one
CID 6270
4-aminobenzenecarbothioic S-acid
CID 18539755
1-(4-aminophenyl)-4-hydroxybutan-1-one
CID 53407117
1-(4-aminophenyl)-2-(dimethylamino)ethanone;hydrochloride
CID 170896135
4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174619190
1-(4-aminophenyl)-2-[5-[2-(4-aminophenyl)-2-oxoethyl]-2,4-dihydroxyphenyl]ethanone
CID 158513452
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
1-(4-butylphenyl)-2-sulfanylethanone
CID 94681416
4-aminobenzoic acid;hydrofluoride
CID 159690577
bis(1-(4-aminophenyl)ethanone);yttrium
CID 58212341
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-sulfanylethanone?
The IUPAC name of 1-(4-aminophenyl)-2-sulfanylethanone (CID 89175546) is 1-(4-aminophenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(4-aminophenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(4-aminophenyl)-2-sulfanylethanone is Nc1ccc(C(=O)CS)cc1.
What is the InChIKey of 1-(4-aminophenyl)-2-sulfanylethanone?
The InChIKey is AFDWOCUCVQHZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c9-7-3-1-6(2-4-7)8(10)5-11/h1-4,11H,5,9H2.
What are the key properties of 1-(4-aminophenyl)-2-sulfanylethanone?
1-(4-aminophenyl)-2-sulfanylethanone has a molecular weight of 167.23 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-sulfanylethanone is sourced from PubChem (CID 89175546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).