5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole

C10H14ClNS — CID 112644728

IUPAC5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole
SMILESClC1CCCC(Cc2cncs2)C1
InChIInChI=1S/C10H14ClNS/c11-9-3-1-2-8(4-9)5-10-6-12-7-13-10/h6-9H,1-5H2
InChIKeyDWCGFQAOMAQFNV-UHFFFAOYSA-N
MW215.75 g/mol
LogP3.48
Rot. Bonds2

About 5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole

5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole (PubChem CID 112644728) has the molecular formula C10H14ClNS and a molecular weight of 215.75 g/mol. Its IUPAC name is 5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole
PubChem CID112644728
Molecular FormulaC10H14ClNS
Molecular Weight215.75 g/mol
Exact Mass215.05
IUPAC Name5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole
SMILESClC1CCCC(Cc2cncs2)C1
InChIInChI=1S/C10H14ClNS/c11-9-3-1-2-8(4-9)5-10-6-12-7-13-10/h6-9H,1-5H2
InChIKeyDWCGFQAOMAQFNV-UHFFFAOYSA-N
XLogP3.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.75
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole?
The IUPAC name of 5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole (CID 112644728) is 5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole.
What is the SMILES notation for 5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole?
The canonical SMILES for 5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole is ClC1CCCC(Cc2cncs2)C1.
What is the InChIKey of 5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole?
The InChIKey is DWCGFQAOMAQFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNS/c11-9-3-1-2-8(4-9)5-10-6-12-7-13-10/h6-9H,1-5H2.
What are the key properties of 5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole?
5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole has a molecular weight of 215.75 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorocyclohexyl)methyl]-1,3-thiazole is sourced from PubChem (CID 112644728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).