5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione

C10H8ClNOS — CID 59755591

IUPAC5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(CCl)o1
InChIInChI=1S/C10H8ClNOS/c11-6-8-9(12-10(14)13-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,14)
InChIKeyKFAYUBABPVSCNT-UHFFFAOYSA-N
MW225.70 g/mol
LogP3.74
Rot. Bonds2

About 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione

5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione (PubChem CID 59755591) has the molecular formula C10H8ClNOS and a molecular weight of 225.70 g/mol. Its IUPAC name is 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione
PubChem CID59755591
Molecular FormulaC10H8ClNOS
Molecular Weight225.70 g/mol
Exact Mass225.00
IUPAC Name5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(CCl)o1
InChIInChI=1S/C10H8ClNOS/c11-6-8-9(12-10(14)13-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,14)
InChIKeyKFAYUBABPVSCNT-UHFFFAOYSA-N
XLogP3.74
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione 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 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione (CID 59755591) is 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione is S=c1[nH]c(-c2ccccc2)c(CCl)o1.
What is the InChIKey of 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione?
The InChIKey is KFAYUBABPVSCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNOS/c11-6-8-9(12-10(14)13-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,14).
What are the key properties of 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione?
5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione has a molecular weight of 225.70 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 59755591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).