3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one

C9H14ClNOS — CID 63312951

IUPAC3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCCCl)c1C
InChIInChI=1S/C9H14ClNOS/c1-7-8(2)13-9(12)11(7)6-4-3-5-10/h3-6H2,1-2H3
InChIKeyXWBMOZDEWLTODF-UHFFFAOYSA-N
MW219.74 g/mol
LogP2.55
Rot. Bonds4

About 3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one

3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 63312951) has the molecular formula C9H14ClNOS and a molecular weight of 219.74 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID63312951
Molecular FormulaC9H14ClNOS
Molecular Weight219.74 g/mol
Exact Mass219.05
IUPAC Name3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCCCl)c1C
InChIInChI=1S/C9H14ClNOS/c1-7-8(2)13-9(12)11(7)6-4-3-5-10/h3-6H2,1-2H3
InChIKeyXWBMOZDEWLTODF-UHFFFAOYSA-N
XLogP2.55
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.74
LogP ≤ 52.55
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-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one (CID 63312951) is 3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one is Cc1sc(=O)n(CCCCCl)c1C.
What is the InChIKey of 3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is XWBMOZDEWLTODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNOS/c1-7-8(2)13-9(12)11(7)6-4-3-5-10/h3-6H2,1-2H3.
What are the key properties of 3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one?
3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 219.74 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 63312951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).