4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole

C12H12ClNS2 — CID 66112549

IUPAC4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
SMILESCc1cccc(SCc2nc(CCl)cs2)c1
InChIInChI=1S/C12H12ClNS2/c1-9-3-2-4-11(5-9)15-8-12-14-10(6-13)7-16-12/h2-5,7H,6,8H2,1H3
InChIKeyGZFPJSAUCOMEHL-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.48
Rot. Bonds4

About 4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole

4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole (PubChem CID 66112549) has the molecular formula C12H12ClNS2 and a molecular weight of 269.82 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
PubChem CID66112549
Molecular FormulaC12H12ClNS2
Molecular Weight269.82 g/mol
Exact Mass269.01
IUPAC Name4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
SMILESCc1cccc(SCc2nc(CCl)cs2)c1
InChIInChI=1S/C12H12ClNS2/c1-9-3-2-4-11(5-9)15-8-12-14-10(6-13)7-16-12/h2-5,7H,6,8H2,1H3
InChIKeyGZFPJSAUCOMEHL-UHFFFAOYSA-N
XLogP4.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole (CID 66112549) is 4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole is Cc1cccc(SCc2nc(CCl)cs2)c1.
What is the InChIKey of 4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is GZFPJSAUCOMEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS2/c1-9-3-2-4-11(5-9)15-8-12-14-10(6-13)7-16-12/h2-5,7H,6,8H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole?
4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 269.82 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 66112549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).