3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one

C14H22OS — CID 3085388

IUPAC3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
SMILESCSC(C)CC(=O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C14H22OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h6-7,11H,8-9H2,1-5H3
InChIKeySEZROPXYXHHZFK-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.00
Rot. Bonds4

About 3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one

3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one (PubChem CID 3085388) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
PubChem CID3085388
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
SMILESCSC(C)CC(=O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C14H22OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h6-7,11H,8-9H2,1-5H3
InChIKeySEZROPXYXHHZFK-UHFFFAOYSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene
CID 20332432
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
3-Ethylthio-5,5-dimethyl-cyclohex-2-enone
CID 142956
4-[Bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 11005697
4-[Bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
CID 15193190
2-Methyl-5-(1-(methylthio)propan-2-yl)cyclohex-2-en-1-one
CID 134128380
4,4-dimethyl-2-[(Z)-2-methylsulfanylethenyl]cyclohex-2-en-1-one
CID 162412605
6-Methyl-2,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 9991387
2-Ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10243470

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
The IUPAC name of 3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one (CID 3085388) is 3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one is CSC(C)CC(=O)C1=C(C)C=CCC1(C)C.
What is the InChIKey of 3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
The InChIKey is SEZROPXYXHHZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h6-7,11H,8-9H2,1-5H3.
What are the key properties of 3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one has a molecular weight of 238.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one is sourced from PubChem (CID 3085388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).