1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene

C14H12ClFOS — CID 21416152

IUPAC1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene
SMILESCOc1ccc(CCl)c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C14H12ClFOS/c1-17-12-5-2-10(9-15)14(8-12)18-13-6-3-11(16)4-7-13/h2-8H,9H2,1H3
InChIKeyPKEPRSLNTNZNBW-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.72
Rot. Bonds4

About 1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene

1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene (PubChem CID 21416152) has the molecular formula C14H12ClFOS and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene
PubChem CID21416152
Molecular FormulaC14H12ClFOS
Molecular Weight282.77 g/mol
Exact Mass282.03
IUPAC Name1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene
SMILESCOc1ccc(CCl)c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C14H12ClFOS/c1-17-12-5-2-10(9-15)14(8-12)18-13-6-3-11(16)4-7-13/h2-8H,9H2,1H3
InChIKeyPKEPRSLNTNZNBW-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene 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 1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene?
The IUPAC name of 1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene (CID 21416152) is 1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene?
The canonical SMILES for 1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene is COc1ccc(CCl)c(Sc2ccc(F)cc2)c1.
What is the InChIKey of 1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene?
The InChIKey is PKEPRSLNTNZNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFOS/c1-17-12-5-2-10(9-15)14(8-12)18-13-6-3-11(16)4-7-13/h2-8H,9H2,1H3.
What are the key properties of 1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene?
1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene has a molecular weight of 282.77 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(4-fluorophenyl)sulfanyl-4-methoxybenzene is sourced from PubChem (CID 21416152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).