3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one

C9H12ClNOS — CID 103065782

IUPAC3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESC=C(CCl)Cn1c(C)c(C)sc1=O
InChIInChI=1S/C9H12ClNOS/c1-6(4-10)5-11-7(2)8(3)13-9(11)12/h1,4-5H2,2-3H3
InChIKeyJHQKFBYVUNWWSA-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.32
Rot. Bonds3

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

3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 103065782) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID103065782
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESC=C(CCl)Cn1c(C)c(C)sc1=O
InChIInChI=1S/C9H12ClNOS/c1-6(4-10)5-11-7(2)8(3)13-9(11)12/h1,4-5H2,2-3H3
InChIKeyJHQKFBYVUNWWSA-UHFFFAOYSA-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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Related Compounds

3-(3-Chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one
CID 63312859
3-(4-Chlorobutyl)-4,5-dimethyl-1,3-thiazol-2-one
CID 63312951
3-(3-Chloro-2-methylpropyl)-4-methyl-1,3-thiazol-2-one
CID 64231164
3-(3-Chloro-2-methylpropyl)-4,5-dimethyl-1,3-thiazol-2-one
CID 64232934
3-[(E)-4-chlorobut-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 64682290
3-(4-Chlorobut-2-enyl)-4,5-dimethyl-1,3-thiazol-2-one
CID 77051653
3-[2-(Chloromethyl)prop-2-enyl]-4-methyl-1,3-thiazol-2-one
CID 103065710
4,5-Dimethyl-3-(2-methylprop-2-enyl)-1,3-thiazol-2-one
CID 130652038
3-[(Z)-2,3-dichloroprop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 133667673

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one (CID 103065782) is 3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one is C=C(CCl)Cn1c(C)c(C)sc1=O.
What is the InChIKey of 3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is JHQKFBYVUNWWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-6(4-10)5-11-7(2)8(3)13-9(11)12/h1,4-5H2,2-3H3.
What are the key properties of 3-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one?
3-[2-(chloromethyl)prop-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-[2-(chloromethyl)prop-2-enyl]-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 103065782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).