1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one

C8H12ClNOS — CID 174721431

IUPAC1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one
SMILESCC1(C)SC=CN1CC(=O)CCl
InChIInChI=1S/C8H12ClNOS/c1-8(2)10(3-4-12-8)6-7(11)5-9/h3-4H,5-6H2,1-2H3
InChIKeyWZYBVPQLTJXXDL-UHFFFAOYSA-N
MW205.71 g/mol
LogP2.05
Rot. Bonds3

About 1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one

1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one (PubChem CID 174721431) has the molecular formula C8H12ClNOS and a molecular weight of 205.71 g/mol. Its IUPAC name is 1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one
PubChem CID174721431
Molecular FormulaC8H12ClNOS
Molecular Weight205.71 g/mol
Exact Mass205.03
IUPAC Name1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one
SMILESCC1(C)SC=CN1CC(=O)CCl
InChIInChI=1S/C8H12ClNOS/c1-8(2)10(3-4-12-8)6-7(11)5-9/h3-4H,5-6H2,1-2H3
InChIKeyWZYBVPQLTJXXDL-UHFFFAOYSA-N
XLogP2.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one?
The IUPAC name of 1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one (CID 174721431) is 1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one?
The canonical SMILES for 1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one is CC1(C)SC=CN1CC(=O)CCl.
What is the InChIKey of 1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one?
The InChIKey is WZYBVPQLTJXXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNOS/c1-8(2)10(3-4-12-8)6-7(11)5-9/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one?
1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one has a molecular weight of 205.71 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,2-dimethyl-1,3-thiazol-3-yl)propan-2-one is sourced from PubChem (CID 174721431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).