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

C15H21NOS — CID 104529457

IUPAC1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(SC2CCCC(C)C2)cc1N
InChIInChI=1S/C15H21NOS/c1-10-4-3-5-12(8-10)18-13-6-7-14(11(2)17)15(16)9-13/h6-7,9-10,12H,3-5,8,16H2,1-2H3
InChIKeyJWBAQPVJYSKSAG-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.14
Rot. Bonds3

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

1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone (PubChem CID 104529457) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone
PubChem CID104529457
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(SC2CCCC(C)C2)cc1N
InChIInChI=1S/C15H21NOS/c1-10-4-3-5-12(8-10)18-13-6-7-14(11(2)17)15(16)9-13/h6-7,9-10,12H,3-5,8,16H2,1-2H3
InChIKeyJWBAQPVJYSKSAG-UHFFFAOYSA-N
XLogP4.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone (CID 104529457) is 1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone is CC(=O)c1ccc(SC2CCCC(C)C2)cc1N.
What is the InChIKey of 1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
The InChIKey is JWBAQPVJYSKSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-10-4-3-5-12(8-10)18-13-6-7-14(11(2)17)15(16)9-13/h6-7,9-10,12H,3-5,8,16H2,1-2H3.
What are the key properties of 1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone?
1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone has a molecular weight of 263.41 g/mol, XLogP of 4.14, 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-methylcyclohexyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 104529457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).