3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one

C9H12ClNOS — CID 64682290

IUPAC3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(C/C=C/CCl)c1C
InChIInChI=1S/C9H12ClNOS/c1-7-8(2)13-9(12)11(7)6-4-3-5-10/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeySVKYYFHLIDVOAJ-ONEGZZNKSA-N
MW217.72 g/mol
LogP2.32
Rot. Bonds3

About 3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one

3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 64682290) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID64682290
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(C/C=C/CCl)c1C
InChIInChI=1S/C9H12ClNOS/c1-7-8(2)13-9(12)11(7)6-4-3-5-10/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeySVKYYFHLIDVOAJ-ONEGZZNKSA-N
XLogP2.32
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one (CID 64682290) is 3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one is Cc1sc(=O)n(C/C=C/CCl)c1C.
What is the InChIKey of 3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is SVKYYFHLIDVOAJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-7-8(2)13-9(12)11(7)6-4-3-5-10/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of 3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one?
3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 217.72 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 64682290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).