2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one

C12H19NOS — CID 79428990

IUPAC2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one
SMILESCc1ncsc1CCCC(=O)C(C)(C)C
InChIInChI=1S/C12H19NOS/c1-9-10(15-8-13-9)6-5-7-11(14)12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyYIIDOVHJVGBOJV-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.39
Rot. Bonds4

About 2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one

2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one (PubChem CID 79428990) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one
PubChem CID79428990
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one
SMILESCc1ncsc1CCCC(=O)C(C)(C)C
InChIInChI=1S/C12H19NOS/c1-9-10(15-8-13-9)6-5-7-11(14)12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyYIIDOVHJVGBOJV-UHFFFAOYSA-N
XLogP3.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-bromopropyl)-4-methyl-1,3-thiazole
CID 71755982
2,2-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373273
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butan-2-amine
CID 65015632
2-carbamoyl-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
CID 114899727
2-methyl-1-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]propan-2-ol
CID 78998272
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 134709892
2-(4-methyl-1,3-thiazol-5-yl)ethanethiol
CID 18690003
5-(2-iodoethyl)-4-methyl-1,3-thiazole
CID 3031968
CID 66818170
CID 66818170
4-methylbenzoic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol
CID 175030808
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one?
The IUPAC name of 2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one (CID 79428990) is 2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one.
What is the SMILES notation for 2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one?
The canonical SMILES for 2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one is Cc1ncsc1CCCC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one?
The InChIKey is YIIDOVHJVGBOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9-10(15-8-13-9)6-5-7-11(14)12(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one?
2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one has a molecular weight of 225.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one is sourced from PubChem (CID 79428990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).