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

C14H12ClNOS — CID 82177453

IUPAC1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C14H12ClNOS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-8H,16H2,1H3
InChIKeyAOCSAAGMQDAHEJ-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.28
Rot. Bonds3

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

1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone (PubChem CID 82177453) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone
PubChem CID82177453
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C14H12ClNOS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-8H,16H2,1H3
InChIKeyAOCSAAGMQDAHEJ-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-[5-amino-2-(4-chlorophenyl)sulfanylphenyl]ethanone
CID 91875788
3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
CID 91880002
3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
3-amino-4-(4-bromophenyl)sulfanyl-N-methylbenzamide
CID 78984501
1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
CID 63237959
4-acetamido-N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]benzamide
CID 67040240
5-chloro-2-(4-ethylphenyl)sulfanylaniline
CID 91877108
1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone
CID 43235464
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
CID 91879833

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone (CID 82177453) is 1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1.
What is the InChIKey of 1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone?
The InChIKey is AOCSAAGMQDAHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-8H,16H2,1H3.
What are the key properties of 1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone?
1-[3-amino-4-(4-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-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 82177453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).