5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione

C10H8ClNS2 — CID 28811345

IUPAC5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]cc(Cc2ccccc2Cl)s1
InChIInChI=1S/C10H8ClNS2/c11-9-4-2-1-3-7(9)5-8-6-12-10(13)14-8/h1-4,6H,5H2,(H,12,13)
InChIKeyPKOXWJAHVCOJSA-UHFFFAOYSA-N
MW241.77 g/mol
LogP4.05
Rot. Bonds2

About 5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione

5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione (PubChem CID 28811345) has the molecular formula C10H8ClNS2 and a molecular weight of 241.77 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione
PubChem CID28811345
Molecular FormulaC10H8ClNS2
Molecular Weight241.77 g/mol
Exact Mass240.98
IUPAC Name5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]cc(Cc2ccccc2Cl)s1
InChIInChI=1S/C10H8ClNS2/c11-9-4-2-1-3-7(9)5-8-6-12-10(13)14-8/h1-4,6H,5H2,(H,12,13)
InChIKeyPKOXWJAHVCOJSA-UHFFFAOYSA-N
XLogP4.05
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione (CID 28811345) is 5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione is S=c1[nH]cc(Cc2ccccc2Cl)s1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione?
The InChIKey is PKOXWJAHVCOJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNS2/c11-9-4-2-1-3-7(9)5-8-6-12-10(13)14-8/h1-4,6H,5H2,(H,12,13).
What are the key properties of 5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione?
5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione has a molecular weight of 241.77 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 28811345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).