1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene

C12H11ClFNOS — CID 14580104

IUPAC1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene
SMILESO=C=Nc1cc(SC2CCCC2)c(Cl)cc1F
InChIInChI=1S/C12H11ClFNOS/c13-9-5-10(14)11(15-7-16)6-12(9)17-8-3-1-2-4-8/h5-6,8H,1-4H2
InChIKeyZBWZXCNSYXBAJM-UHFFFAOYSA-N
MW271.74 g/mol
LogP4.48
Rot. Bonds3

About 1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene

1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene (PubChem CID 14580104) has the molecular formula C12H11ClFNOS and a molecular weight of 271.74 g/mol. Its IUPAC name is 1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene.

Molecular Properties

Compound Name1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene
PubChem CID14580104
Molecular FormulaC12H11ClFNOS
Molecular Weight271.74 g/mol
Exact Mass271.02
IUPAC Name1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene
SMILESO=C=Nc1cc(SC2CCCC2)c(Cl)cc1F
InChIInChI=1S/C12H11ClFNOS/c13-9-5-10(14)11(15-7-16)6-12(9)17-8-3-1-2-4-8/h5-6,8H,1-4H2
InChIKeyZBWZXCNSYXBAJM-UHFFFAOYSA-N
XLogP4.48
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene 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-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene?
The IUPAC name of 1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene (CID 14580104) is 1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene.
What is the SMILES notation for 1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene?
The canonical SMILES for 1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene is O=C=Nc1cc(SC2CCCC2)c(Cl)cc1F.
What is the InChIKey of 1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene?
The InChIKey is ZBWZXCNSYXBAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNOS/c13-9-5-10(14)11(15-7-16)6-12(9)17-8-3-1-2-4-8/h5-6,8H,1-4H2.
What are the key properties of 1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene?
1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene has a molecular weight of 271.74 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-cyclopentylsulfanyl-5-fluoro-4-isocyanatobenzene is sourced from PubChem (CID 14580104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).