3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one

C12H22OS — CID 165496420

IUPAC3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one
SMILESCC(C)(C)SC1CC(=O)CCC1(C)C
InChIInChI=1S/C12H22OS/c1-11(2,3)14-10-8-9(13)6-7-12(10,4)5/h10H,6-8H2,1-5H3
InChIKeyKLZMKGJTKQOVDR-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.67
Rot. Bonds1

About 3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one

3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one (PubChem CID 165496420) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one
PubChem CID165496420
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one
SMILESCC(C)(C)SC1CC(=O)CCC1(C)C
InChIInChI=1S/C12H22OS/c1-11(2,3)14-10-8-9(13)6-7-12(10,4)5/h10H,6-8H2,1-5H3
InChIKeyKLZMKGJTKQOVDR-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one
CID 165491243
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
10-methylsulfanylspiro[4.5]decan-8-one
CID 165498452
3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one
CID 165496997
4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one
CID 13166107
2-amino-2-(2,2-dimethyl-5-oxocyclohexyl)acetamide
CID 165491011
10-methylspiro[4.5]decan-8-one
CID 11116421
4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one
CID 165496437
3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one
CID 165491247
(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one
CID 129409996
4a,8-dimethyl-3,4,5,8a-tetrahydro-1H-naphthalene-2,6-dione
CID 162866952
4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one
CID 165497054

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one?
The IUPAC name of 3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one (CID 165496420) is 3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for 3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one is CC(C)(C)SC1CC(=O)CCC1(C)C.
What is the InChIKey of 3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one?
The InChIKey is KLZMKGJTKQOVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2,3)14-10-8-9(13)6-7-12(10,4)5/h10H,6-8H2,1-5H3.
What are the key properties of 3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one?
3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one has a molecular weight of 214.37 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 165496420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).