1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone

C14H12ClNOS — CID 113423339

IUPAC1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cccc(Cl)c2)cc1N
InChIInChI=1S/C14H12ClNOS/c1-9(17)13-6-5-12(8-14(13)16)18-11-4-2-3-10(15)7-11/h2-8H,16H2,1H3
InChIKeyHNEFVNMKIIONLA-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.28
Rot. Bonds3

About 1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone

1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone (PubChem CID 113423339) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone
PubChem CID113423339
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cccc(Cl)c2)cc1N
InChIInChI=1S/C14H12ClNOS/c1-9(17)13-6-5-12(8-14(13)16)18-11-4-2-3-10(15)7-11/h2-8H,16H2,1H3
InChIKeyHNEFVNMKIIONLA-UHFFFAOYSA-N
XLogP4.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone
CID 104529403
1-[2-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 113423330
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
1-[2-amino-4-(2-methylphenyl)sulfanylphenyl]ethanone
CID 104529441
1-(2-amino-4-thiophen-2-ylsulfanylphenyl)ethanone
CID 104529425
5-(3-chlorophenyl)sulfanyl-2-nitroaniline
CID 106752211
1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529443
methyl 2-amino-5-(3-chlorophenyl)sulfanyl-4-fluorobenzoate
CID 63423823
1-chloro-3-(4-methylphenyl)sulfanylbenzene
CID 91027886
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone
CID 104528496

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone (CID 113423339) is 1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2cccc(Cl)c2)cc1N.
What is the InChIKey of 1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone?
The InChIKey is HNEFVNMKIIONLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c1-9(17)13-6-5-12(8-14(13)16)18-11-4-2-3-10(15)7-11/h2-8H,16H2,1H3.
What are the key properties of 1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone?
1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone has a molecular weight of 277.78 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 113423339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).