3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one

C10H16ClNOS — CID 62228753

IUPAC3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCCCCCCl
InChIInChI=1S/C10H16ClNOS/c1-9-8-14-10(13)12(9)7-5-3-2-4-6-11/h8H,2-7H2,1H3
InChIKeyMWIBOMJTGBQPKR-UHFFFAOYSA-N
MW233.76 g/mol
LogP3.02
Rot. Bonds6

About 3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one

3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one (PubChem CID 62228753) has the molecular formula C10H16ClNOS and a molecular weight of 233.76 g/mol. Its IUPAC name is 3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one
PubChem CID62228753
Molecular FormulaC10H16ClNOS
Molecular Weight233.76 g/mol
Exact Mass233.06
IUPAC Name3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCCCCCCl
InChIInChI=1S/C10H16ClNOS/c1-9-8-14-10(13)12(9)7-5-3-2-4-6-11/h8H,2-7H2,1H3
InChIKeyMWIBOMJTGBQPKR-UHFFFAOYSA-N
XLogP3.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.76
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one (CID 62228753) is 3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one is Cc1csc(=O)n1CCCCCCCl.
What is the InChIKey of 3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one?
The InChIKey is MWIBOMJTGBQPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNOS/c1-9-8-14-10(13)12(9)7-5-3-2-4-6-11/h8H,2-7H2,1H3.
What are the key properties of 3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one?
3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one has a molecular weight of 233.76 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohexyl)-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 62228753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).