5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole

C10H8ClNS2 — CID 138593629

IUPAC5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole
SMILESClCc1cnc(Sc2ccccc2)s1
InChIInChI=1S/C10H8ClNS2/c11-6-9-7-12-10(14-9)13-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyDLUSCQYNQGUCOH-UHFFFAOYSA-N
MW241.77 g/mol
LogP4.03
Rot. Bonds3

About 5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole

5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole (PubChem CID 138593629) has the molecular formula C10H8ClNS2 and a molecular weight of 241.77 g/mol. Its IUPAC name is 5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole
PubChem CID138593629
Molecular FormulaC10H8ClNS2
Molecular Weight241.77 g/mol
Exact Mass240.98
IUPAC Name5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole
SMILESClCc1cnc(Sc2ccccc2)s1
InChIInChI=1S/C10H8ClNS2/c11-6-9-7-12-10(14-9)13-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyDLUSCQYNQGUCOH-UHFFFAOYSA-N
XLogP4.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole?
The IUPAC name of 5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole (CID 138593629) is 5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole.
What is the SMILES notation for 5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole?
The canonical SMILES for 5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole is ClCc1cnc(Sc2ccccc2)s1.
What is the InChIKey of 5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole?
The InChIKey is DLUSCQYNQGUCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNS2/c11-6-9-7-12-10(14-9)13-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole?
5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole has a molecular weight of 241.77 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-phenylsulfanyl-1,3-thiazole is sourced from PubChem (CID 138593629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).