4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one

C13H21NOS — CID 115796009

IUPAC4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one
SMILESCC(CC(=O)Cc1cncs1)CC(C)(C)C
InChIInChI=1S/C13H21NOS/c1-10(7-13(2,3)4)5-11(15)6-12-8-14-9-16-12/h8-10H,5-7H2,1-4H3
InChIKeyVMEAPGHAKQJOPW-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.72
Rot. Bonds5

About 4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one

4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one (PubChem CID 115796009) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one.

Molecular Properties

Compound Name4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one
PubChem CID115796009
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one
SMILESCC(CC(=O)Cc1cncs1)CC(C)(C)C
InChIInChI=1S/C13H21NOS/c1-10(7-13(2,3)4)5-11(15)6-12-8-14-9-16-12/h8-10H,5-7H2,1-4H3
InChIKeyVMEAPGHAKQJOPW-UHFFFAOYSA-N
XLogP3.72
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-1-(1,3-thiazol-5-yl)pentan-2-one
CID 112642314
1-ethoxy-3-(1,3-thiazol-5-yl)propan-2-one
CID 112642366
7-amino-5-ethyl-1-(1,3-thiazol-5-yl)heptan-2-one
CID 116578224
5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one
CID 116577945
4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
CID 114966057
3-ethyl-3-hydroxy-1-(1,3-thiazol-5-yl)pentan-2-one
CID 103446921
3-methoxy-1-(1,3-thiazol-5-yl)hexan-2-one
CID 116708185
1-(4-tert-butylcyclohexyl)-2-(1,3-thiazol-5-yl)ethanone
CID 112642355
1-(2,3-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114968684
3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one
CID 112642383
1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114964020
1-(4-chlorophenyl)-3-(1,3-thiazol-5-yl)propan-2-one
CID 112642228

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one?
The IUPAC name of 4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one (CID 115796009) is 4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one.
What is the SMILES notation for 4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one?
The canonical SMILES for 4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one is CC(CC(=O)Cc1cncs1)CC(C)(C)C.
What is the InChIKey of 4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one?
The InChIKey is VMEAPGHAKQJOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10(7-13(2,3)4)5-11(15)6-12-8-14-9-16-12/h8-10H,5-7H2,1-4H3.
What are the key properties of 4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one?
4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one has a molecular weight of 239.38 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-1-(1,3-thiazol-5-yl)heptan-2-one is sourced from PubChem (CID 115796009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).