4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one

C16H18O3S — CID 85196809

IUPAC4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=C(C)C1(O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O3S/c1-11-4-6-15(7-5-11)20(19)10-16(18)12(2)8-14(17)9-13(16)3/h4-9,18H,10H2,1-3H3
InChIKeyKQIAQOAUFKIXFZ-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.31
Rot. Bonds3

About 4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one

4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one (PubChem CID 85196809) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
PubChem CID85196809
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=C(C)C1(O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O3S/c1-11-4-6-15(7-5-11)20(19)10-16(18)12(2)8-14(17)9-13(16)3/h4-9,18H,10H2,1-3H3
InChIKeyKQIAQOAUFKIXFZ-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one
CID 11322988
(4R)-4-amino-3-methyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 101193302
4,4-dimethoxy-3,5-dimethyl-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-ol
CID 10616867
cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol
CID 11486112
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
(3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 10739174
(2R)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolane
CID 11264913
1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene
CID 86203544
4-(benzylamino)-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one
CID 102209331
1-(2-methylphenyl)-2-(4-methylphenyl)sulfinylethanone
CID 12729207
1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one
CID 13495347

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one (CID 85196809) is 4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one is CC1=CC(=O)C=C(C)C1(O)CS(=O)c1ccc(C)cc1.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one?
The InChIKey is KQIAQOAUFKIXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-11-4-6-15(7-5-11)20(19)10-16(18)12(2)8-14(17)9-13(16)3/h4-9,18H,10H2,1-3H3.
What are the key properties of 4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one?
4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one has a molecular weight of 290.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 85196809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).