3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione

C10H8ClNS2 — CID 117062780

IUPAC3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione
SMILESS=c1sccn1Cc1ccccc1Cl
InChIInChI=1S/C10H8ClNS2/c11-9-4-2-1-3-8(9)7-12-5-6-14-10(12)13/h1-6H,7H2
InChIKeyKPOWLMNNEVKXEO-UHFFFAOYSA-N
MW241.77 g/mol
LogP3.98
Rot. Bonds2

About 3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione

3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione (PubChem CID 117062780) has the molecular formula C10H8ClNS2 and a molecular weight of 241.77 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione
PubChem CID117062780
Molecular FormulaC10H8ClNS2
Molecular Weight241.77 g/mol
Exact Mass240.98
IUPAC Name3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione
SMILESS=c1sccn1Cc1ccccc1Cl
InChIInChI=1S/C10H8ClNS2/c11-9-4-2-1-3-8(9)7-12-5-6-14-10(12)13/h1-6H,7H2
InChIKeyKPOWLMNNEVKXEO-UHFFFAOYSA-N
XLogP3.98
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione (CID 117062780) is 3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione is S=c1sccn1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione?
The InChIKey is KPOWLMNNEVKXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNS2/c11-9-4-2-1-3-8(9)7-12-5-6-14-10(12)13/h1-6H,7H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione?
3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione has a molecular weight of 241.77 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 117062780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).