[4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone

C16H17NOS — CID 54449390

IUPAC[4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone
SMILESNCCCSc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NOS/c17-11-4-12-19-15-9-7-14(8-10-15)16(18)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12,17H2
InChIKeyWTVKLHAXKXDCLT-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.36
Rot. Bonds6

About [4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone

[4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone (PubChem CID 54449390) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is [4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone
PubChem CID54449390
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name[4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone
SMILESNCCCSc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NOS/c17-11-4-12-19-15-9-7-14(8-10-15)16(18)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12,17H2
InChIKeyWTVKLHAXKXDCLT-UHFFFAOYSA-N
XLogP3.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone?
The IUPAC name of [4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone (CID 54449390) is [4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone.
What is the SMILES notation for [4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone?
The canonical SMILES for [4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone is NCCCSc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone?
The InChIKey is WTVKLHAXKXDCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c17-11-4-12-19-15-9-7-14(8-10-15)16(18)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12,17H2.
What are the key properties of [4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone?
[4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone has a molecular weight of 271.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropylsulfanyl)phenyl]-phenylmethanone is sourced from PubChem (CID 54449390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).