1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one

C9H12ClNOS — CID 170135906

IUPAC1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one
SMILESCc1nc(Cl)c(C(=O)C(C)(C)C)s1
InChIInChI=1S/C9H12ClNOS/c1-5-11-8(10)6(13-5)7(12)9(2,3)4/h1-4H3
InChIKeyBIUGXSVCRDSZAN-UHFFFAOYSA-N
MW217.72 g/mol
LogP3.33
Rot. Bonds1

About 1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one

1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one (PubChem CID 170135906) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one
PubChem CID170135906
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one
SMILESCc1nc(Cl)c(C(=O)C(C)(C)C)s1
InChIInChI=1S/C9H12ClNOS/c1-5-11-8(10)6(13-5)7(12)9(2,3)4/h1-4H3
InChIKeyBIUGXSVCRDSZAN-UHFFFAOYSA-N
XLogP3.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one (CID 170135906) is 1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one is Cc1nc(Cl)c(C(=O)C(C)(C)C)s1.
What is the InChIKey of 1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one?
The InChIKey is BIUGXSVCRDSZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-5-11-8(10)6(13-5)7(12)9(2,3)4/h1-4H3.
What are the key properties of 1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one?
1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one has a molecular weight of 217.72 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170135906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).