(4-butylsulfanylphenyl)-phenylmethanone

C17H18OS — CID 10956592

IUPAC(4-butylsulfanylphenyl)-phenylmethanone
SMILESCCCCSc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18OS/c1-2-3-13-19-16-11-9-15(10-12-16)17(18)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3
InChIKeyKTYVIGGEMDINJN-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.81
Rot. Bonds6

About (4-butylsulfanylphenyl)-phenylmethanone

(4-butylsulfanylphenyl)-phenylmethanone (PubChem CID 10956592) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is (4-butylsulfanylphenyl)-phenylmethanone.

Molecular Properties

Compound Name(4-butylsulfanylphenyl)-phenylmethanone
PubChem CID10956592
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name(4-butylsulfanylphenyl)-phenylmethanone
SMILESCCCCSc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18OS/c1-2-3-13-19-16-11-9-15(10-12-16)17(18)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3
InChIKeyKTYVIGGEMDINJN-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-butylsulfanylphenyl)-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-butylsulfanylphenyl)-phenylmethanone?
The IUPAC name of (4-butylsulfanylphenyl)-phenylmethanone (CID 10956592) is (4-butylsulfanylphenyl)-phenylmethanone.
What is the SMILES notation for (4-butylsulfanylphenyl)-phenylmethanone?
The canonical SMILES for (4-butylsulfanylphenyl)-phenylmethanone is CCCCSc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-butylsulfanylphenyl)-phenylmethanone?
The InChIKey is KTYVIGGEMDINJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-2-3-13-19-16-11-9-15(10-12-16)17(18)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3.
What are the key properties of (4-butylsulfanylphenyl)-phenylmethanone?
(4-butylsulfanylphenyl)-phenylmethanone has a molecular weight of 270.40 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylsulfanylphenyl)-phenylmethanone is sourced from PubChem (CID 10956592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).