6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one

C14H22OS — CID 10105644

IUPAC6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(C(C)C)C=CC=C(C(C)C)C1=O
InChIInChI=1S/C14H22OS/c1-10(2)12-7-6-8-14(9-16-5,11(3)4)13(12)15/h6-8,10-11H,9H2,1-5H3
InChIKeyVLUQOSBIMCYVJJ-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.71
Rot. Bonds4

About 6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one

6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one (PubChem CID 10105644) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one
PubChem CID10105644
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(C(C)C)C=CC=C(C(C)C)C1=O
InChIInChI=1S/C14H22OS/c1-10(2)12-7-6-8-14(9-16-5,11(3)4)13(12)15/h6-8,10-11H,9H2,1-5H3
InChIKeyVLUQOSBIMCYVJJ-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Butanone, 3-(methylthio)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
CID 3085388
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-Di-t-butylcyclohexadienone
CID 15842503
(4-Fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone
CID 163738900
2-Methyl-5-(1-(methylthio)propan-2-yl)cyclohex-2-en-1-one
CID 134128380
5-(1-(Ethylthio)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134128381
5-(1-(Tert-butylthio)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134128389
5-(1-(Butylthio)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134128402

Frequently Asked Questions

What is the IUPAC name of 6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one (CID 10105644) is 6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one is CSCC1(C(C)C)C=CC=C(C(C)C)C1=O.
What is the InChIKey of 6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is VLUQOSBIMCYVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-10(2)12-7-6-8-14(9-16-5,11(3)4)13(12)15/h6-8,10-11H,9H2,1-5H3.
What are the key properties of 6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one?
6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 238.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10105644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).