3-(2-amino-5-methylphenyl)sulfanylazepan-2-one

C13H18N2OS — CID 79142557

IUPAC3-(2-amino-5-methylphenyl)sulfanylazepan-2-one
SMILESCc1ccc(N)c(SC2CCCCNC2=O)c1
InChIInChI=1S/C13H18N2OS/c1-9-5-6-10(14)12(8-9)17-11-4-2-3-7-15-13(11)16/h5-6,8,11H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyJRACODFAKNYPHC-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.34
Rot. Bonds2

About 3-(2-amino-5-methylphenyl)sulfanylazepan-2-one

3-(2-amino-5-methylphenyl)sulfanylazepan-2-one (PubChem CID 79142557) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-(2-amino-5-methylphenyl)sulfanylazepan-2-one.

Molecular Properties

Compound Name3-(2-amino-5-methylphenyl)sulfanylazepan-2-one
PubChem CID79142557
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-(2-amino-5-methylphenyl)sulfanylazepan-2-one
SMILESCc1ccc(N)c(SC2CCCCNC2=O)c1
InChIInChI=1S/C13H18N2OS/c1-9-5-6-10(14)12(8-9)17-11-4-2-3-7-15-13(11)16/h5-6,8,11H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyJRACODFAKNYPHC-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
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 3-(2-amino-5-methylphenyl)sulfanylazepan-2-one?
The IUPAC name of 3-(2-amino-5-methylphenyl)sulfanylazepan-2-one (CID 79142557) is 3-(2-amino-5-methylphenyl)sulfanylazepan-2-one.
What is the SMILES notation for 3-(2-amino-5-methylphenyl)sulfanylazepan-2-one?
The canonical SMILES for 3-(2-amino-5-methylphenyl)sulfanylazepan-2-one is Cc1ccc(N)c(SC2CCCCNC2=O)c1.
What is the InChIKey of 3-(2-amino-5-methylphenyl)sulfanylazepan-2-one?
The InChIKey is JRACODFAKNYPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-5-6-10(14)12(8-9)17-11-4-2-3-7-15-13(11)16/h5-6,8,11H,2-4,7,14H2,1H3,(H,15,16).
What are the key properties of 3-(2-amino-5-methylphenyl)sulfanylazepan-2-one?
3-(2-amino-5-methylphenyl)sulfanylazepan-2-one has a molecular weight of 250.37 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methylphenyl)sulfanylazepan-2-one is sourced from PubChem (CID 79142557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).