1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one

C12H24OS — CID 158276182

IUPAC1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CSCC(=O)CC(C)(C)C
InChIInChI=1S/C12H24OS/c1-11(2,3)7-10(13)8-14-9-12(4,5)6/h7-9H2,1-6H3
InChIKeyGJQCKOCIXIAUSW-UHFFFAOYSA-N
MW216.39 g/mol
LogP3.77
Rot. Bonds4

About 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one

1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one (PubChem CID 158276182) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one
PubChem CID158276182
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CSCC(=O)CC(C)(C)C
InChIInChI=1S/C12H24OS/c1-11(2,3)7-10(13)8-14-9-12(4,5)6/h7-9H2,1-6H3
InChIKeyGJQCKOCIXIAUSW-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-4,4-dimethylpentan-2-one
CID 54132585
4,4-dimethyl-1-methylsulfinylpentan-2-one
CID 14489832
2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576
methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
1-chloro-6,6-dimethylheptane-2,4-dione
CID 159748375
tert-butyl-(4,4-dimethyl-2-oxopentyl)azanium
CID 2063731
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)
CID 174999023
1-cyclopropyl-4,4-dimethylpentan-2-one
CID 58286843
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
3,3-dimethyl-1-silylbutan-1-one
CID 154090082
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one (CID 158276182) is 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one is CC(C)(C)CSCC(=O)CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one?
The InChIKey is GJQCKOCIXIAUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-11(2,3)7-10(13)8-14-9-12(4,5)6/h7-9H2,1-6H3.
What are the key properties of 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one?
1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one has a molecular weight of 216.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 158276182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).