4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal

C18H22O3S — CID 10381222

IUPAC4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal
SMILESCC1(C)CC(=O)C(C(CCC=O)Sc2ccccc2)=C(O)C1
InChIInChI=1S/C18H22O3S/c1-18(2)11-14(20)17(15(21)12-18)16(9-6-10-19)22-13-7-4-3-5-8-13/h3-5,7-8,10,16,20H,6,9,11-12H2,1-2H3
InChIKeyFLJOJTDTQDNLQM-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.33
Rot. Bonds6

About 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal

4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal (PubChem CID 10381222) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal.

Molecular Properties

Compound Name4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal
PubChem CID10381222
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal
SMILESCC1(C)CC(=O)C(C(CCC=O)Sc2ccccc2)=C(O)C1
InChIInChI=1S/C18H22O3S/c1-18(2)11-14(20)17(15(21)12-18)16(9-6-10-19)22-13-7-4-3-5-8-13/h3-5,7-8,10,16,20H,6,9,11-12H2,1-2H3
InChIKeyFLJOJTDTQDNLQM-UHFFFAOYSA-N
XLogP4.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-5,5-dimethyl-2-[(phenylsulfonyl)methyl]-2-cyclohexen-1-one
CID 1486427
3-Hydroxy-5,5-dimethyl-2-(phenylthio)cyclohex-2-en-1-one
CID 2729649
3-Hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one
CID 2729667
3-Hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708875
2-(2-Ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708877
3-Hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708889
3-Hydroxy-2-(4-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708898
2-(4-Ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708899
3-Hydroxy-2-(4-methylsulfanylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708904
3-Hydroxy-2-(3-methylbutan-2-ylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 118708952
3-Hydroxy-5-phenyl-2-propan-2-ylsulfanylcyclohex-2-en-1-one
CID 118708953
3-Hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 118708954

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal?
The IUPAC name of 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal (CID 10381222) is 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal.
What is the SMILES notation for 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal?
The canonical SMILES for 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal is CC1(C)CC(=O)C(C(CCC=O)Sc2ccccc2)=C(O)C1.
What is the InChIKey of 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal?
The InChIKey is FLJOJTDTQDNLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c1-18(2)11-14(20)17(15(21)12-18)16(9-6-10-19)22-13-7-4-3-5-8-13/h3-5,7-8,10,16,20H,6,9,11-12H2,1-2H3.
What are the key properties of 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal?
4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal has a molecular weight of 318.44 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal is sourced from PubChem (CID 10381222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).