4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one

C11H16OS — CID 162412605

IUPAC4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one
SMILESCS/C=C\C1=CC(C)(C)CCC1=O
InChIInChI=1S/C11H16OS/c1-11(2)6-4-10(12)9(8-11)5-7-13-3/h5,7-8H,4,6H2,1-3H3/b7-5-
InChIKeyTUXXWHQBSJUPDD-ALCCZGGFSA-N
MW196.31 g/mol
LogP3.18
Rot. Bonds2

About 4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one

4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one (PubChem CID 162412605) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one
PubChem CID162412605
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one
SMILESCS/C=C\C1=CC(C)(C)CCC1=O
InChIInChI=1S/C11H16OS/c1-11(2)6-4-10(12)9(8-11)5-7-13-3/h5,7-8H,4,6H2,1-3H3/b7-5-
InChIKeyTUXXWHQBSJUPDD-ALCCZGGFSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-Di-tert-butyl-4-methylene-2,5-cyclohexadienone
CID 107736
1-Butanone, 3-(methylthio)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
CID 3085388
2,9,9-Trimethyl-6-methylidenecycloundeca-2,7-dien-1-one
CID 162864504
gamma-Humulen-9-one
CID 163184517
6-(Methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one
CID 10105644
2-Tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10242748
2-Tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 10399886
2-Butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11776911
2,4,6-Trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 11830368
2,6-Dimethyl-6-[(methylthio)methyl]-2,4-cyclohexadien-1-one
CID 13031538
2,6-Ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one
CID 134893429
2-Tert-butyl-6-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 134895775

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one (CID 162412605) is 4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one is CS/C=C\C1=CC(C)(C)CCC1=O.
What is the InChIKey of 4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one?
The InChIKey is TUXXWHQBSJUPDD-ALCCZGGFSA-N. The full InChI is InChI=1S/C11H16OS/c1-11(2)6-4-10(12)9(8-11)5-7-13-3/h5,7-8H,4,6H2,1-3H3/b7-5-.
What are the key properties of 4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one?
4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one has a molecular weight of 196.31 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162412605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).