4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one

C12H17NOS — CID 165497048

IUPAC4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one
SMILESCC1(C)CCC(=O)CC1Cc1nccs1
InChIInChI=1S/C12H17NOS/c1-12(2)4-3-10(14)7-9(12)8-11-13-5-6-15-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyHTNGHQQTGCDEFJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.08
Rot. Bonds2

About 4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one

4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one (PubChem CID 165497048) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one
PubChem CID165497048
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one
SMILESCC1(C)CCC(=O)CC1Cc1nccs1
InChIInChI=1S/C12H17NOS/c1-12(2)4-3-10(14)7-9(12)8-11-13-5-6-15-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyHTNGHQQTGCDEFJ-UHFFFAOYSA-N
XLogP3.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one
CID 13166107
3,3-dimethyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 120781587
1-(2,2-dimethylcyclohexyl)-N-methyl-2-(1,3-thiazol-2-yl)ethanamine
CID 107190116
4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one
CID 59017437
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
1-amino-N-methyl-N-(1,3-thiazol-2-ylmethyl)cyclopropane-1-carboxamide
CID 119891584
4-methyl-1-(1,3-thiazol-2-ylmethyl)cyclohexan-1-amine
CID 79823883
3-(1,3-thiazol-2-ylmethylamino)cyclopent-2-en-1-one
CID 104788357
1-(1-hydroxy-4-methylcyclohexyl)-2-(1,3-thiazol-2-yl)ethanone
CID 103450798
3-(1,3-thiazol-2-ylmethylamino)pyrrolidine-2,5-dione
CID 61284446
3-methyl-1-(1,3-thiazol-2-ylmethyl)piperazine-2,5-dione
CID 64966359
(3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one
CID 146167128

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one?
The IUPAC name of 4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one (CID 165497048) is 4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one is CC1(C)CCC(=O)CC1Cc1nccs1.
What is the InChIKey of 4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one?
The InChIKey is HTNGHQQTGCDEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-12(2)4-3-10(14)7-9(12)8-11-13-5-6-15-11/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one?
4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one has a molecular weight of 223.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 165497048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).