2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene

C15H14ClIS — CID 142698842

IUPAC2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene
SMILESCCc1cccc(Sc2ccc(CI)c(Cl)c2)c1
InChIInChI=1S/C15H14ClIS/c1-2-11-4-3-5-13(8-11)18-14-7-6-12(10-17)15(16)9-14/h3-9H,2,10H2,1H3
InChIKeyIYZIMSWFNVNMJZ-UHFFFAOYSA-N
MW388.70 g/mol
LogP5.99
Rot. Bonds4

About 2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene

2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene (PubChem CID 142698842) has the molecular formula C15H14ClIS and a molecular weight of 388.70 g/mol. Its IUPAC name is 2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene.

Molecular Properties

Compound Name2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene
PubChem CID142698842
Molecular FormulaC15H14ClIS
Molecular Weight388.70 g/mol
Exact Mass387.95
IUPAC Name2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene
SMILESCCc1cccc(Sc2ccc(CI)c(Cl)c2)c1
InChIInChI=1S/C15H14ClIS/c1-2-11-4-3-5-13(8-11)18-14-7-6-12(10-17)15(16)9-14/h3-9H,2,10H2,1H3
InChIKeyIYZIMSWFNVNMJZ-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene 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 2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene?
The IUPAC name of 2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene (CID 142698842) is 2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene.
What is the SMILES notation for 2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene?
The canonical SMILES for 2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene is CCc1cccc(Sc2ccc(CI)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene?
The InChIKey is IYZIMSWFNVNMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIS/c1-2-11-4-3-5-13(8-11)18-14-7-6-12(10-17)15(16)9-14/h3-9H,2,10H2,1H3.
What are the key properties of 2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene?
2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene has a molecular weight of 388.70 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-ethylphenyl)sulfanyl-1-(iodomethyl)benzene is sourced from PubChem (CID 142698842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).