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

C15H25NOS — CID 115789428

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one
SMILESCc1nc(CC(=O)CC(C)CC(C)(C)C)sc1C
InChIInChI=1S/C15H25NOS/c1-10(9-15(4,5)6)7-13(17)8-14-16-11(2)12(3)18-14/h10H,7-9H2,1-6H3
InChIKeyMQRMGHHTONRERL-UHFFFAOYSA-N
MW267.44 g/mol
LogP4.33
Rot. Bonds5

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

1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one (PubChem CID 115789428) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one
PubChem CID115789428
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one
SMILESCc1nc(CC(=O)CC(C)CC(C)(C)C)sc1C
InChIInChI=1S/C15H25NOS/c1-10(9-15(4,5)6)7-13(17)8-14-16-11(2)12(3)18-14/h10H,7-9H2,1-6H3
InChIKeyMQRMGHHTONRERL-UHFFFAOYSA-N
XLogP4.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one (CID 115789428) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one is Cc1nc(CC(=O)CC(C)CC(C)(C)C)sc1C.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one?
The InChIKey is MQRMGHHTONRERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-10(9-15(4,5)6)7-13(17)8-14-16-11(2)12(3)18-14/h10H,7-9H2,1-6H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one has a molecular weight of 267.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6,6-trimethylheptan-2-one is sourced from PubChem (CID 115789428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).