1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one

C12H22O2S — CID 12526566

IUPAC1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSCC(=O)C(C)(C)C
InChIInChI=1S/C12H22O2S/c1-11(2,3)9(13)7-15-8-10(14)12(4,5)6/h7-8H2,1-6H3
InChIKeyYJIYAPYIDHRFER-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.95
Rot. Bonds4

About 1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one

1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one (PubChem CID 12526566) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one
PubChem CID12526566
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSCC(=O)C(C)(C)C
InChIInChI=1S/C12H22O2S/c1-11(2,3)9(13)7-15-8-10(14)12(4,5)6/h7-8H2,1-6H3
InChIKeyYJIYAPYIDHRFER-UHFFFAOYSA-N
XLogP2.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one (CID 12526566) is 1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSCC(=O)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one?
The InChIKey is YJIYAPYIDHRFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-11(2,3)9(13)7-15-8-10(14)12(4,5)6/h7-8H2,1-6H3.
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one?
1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one has a molecular weight of 230.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 12526566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).