5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole

C13H20ClNS — CID 112643835

IUPAC5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole
SMILESCCCC1CCC(Cl)C(Cc2cncs2)C1
InChIInChI=1S/C13H20ClNS/c1-2-3-10-4-5-13(14)11(6-10)7-12-8-15-9-16-12/h8-11,13H,2-7H2,1H3
InChIKeyAFWZFNWXCYWHFI-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.51
Rot. Bonds4

About 5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole

5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole (PubChem CID 112643835) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole
PubChem CID112643835
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole
SMILESCCCC1CCC(Cl)C(Cc2cncs2)C1
InChIInChI=1S/C13H20ClNS/c1-2-3-10-4-5-13(14)11(6-10)7-12-8-15-9-16-12/h8-11,13H,2-7H2,1H3
InChIKeyAFWZFNWXCYWHFI-UHFFFAOYSA-N
XLogP4.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.51
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-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole?
The IUPAC name of 5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole (CID 112643835) is 5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole.
What is the SMILES notation for 5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole?
The canonical SMILES for 5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole is CCCC1CCC(Cl)C(Cc2cncs2)C1.
What is the InChIKey of 5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole?
The InChIKey is AFWZFNWXCYWHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-2-3-10-4-5-13(14)11(6-10)7-12-8-15-9-16-12/h8-11,13H,2-7H2,1H3.
What are the key properties of 5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole?
5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole has a molecular weight of 257.83 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-propylcyclohexyl)methyl]-1,3-thiazole is sourced from PubChem (CID 112643835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).