1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol

C14H26O3S — CID 103277387

IUPAC1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)C1CC(C)=CC(C)C1
InChIInChI=1S/C14H26O3S/c1-4-18(16,17)7-5-6-14(15)13-9-11(2)8-12(3)10-13/h8,11,13-15H,4-7,9-10H2,1-3H3
InChIKeyDFQZSZKTQUMELA-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.55
Rot. Bonds6

About 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol

1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol (PubChem CID 103277387) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol
PubChem CID103277387
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)C1CC(C)=CC(C)C1
InChIInChI=1S/C14H26O3S/c1-4-18(16,17)7-5-6-14(15)13-9-11(2)8-12(3)10-13/h8,11,13-15H,4-7,9-10H2,1-3H3
InChIKeyDFQZSZKTQUMELA-UHFFFAOYSA-N
XLogP2.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-Methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
CID 392008
(E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 102067537
1-(3-Methylcyclohex-3-en-1-yl)-2-(trimethyl-lambda4-sulfanyl)ethanol
CID 91464734
1-(4-Methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)pentan-3-ol
CID 153769340
8-methyl-1,1-dioxo-3,4,5,6,7,8-hexahydro-2H-thiochromen-6-ol
CID 163489781
(E)-1-[5-[(2,6-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methylpent-2-en-1-ol
CID 169809037
(E)-1-[5-[(2,6-dimethylcyclohexen-1-yl)methyl]-4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methylbut-2-ene-1,4-diol
CID 169809044
(3-Methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohex-2-en-1-yl)methanol
CID 10826941
5-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-2-methylpentan-1-ol
CID 21727423
5-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-2-methylpentane-2,3-diol
CID 21762573
2-Methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol
CID 46215750
1-(Cyclohexen-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 64016587

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol?
The IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol (CID 103277387) is 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol?
The canonical SMILES for 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol is CCS(=O)(=O)CCCC(O)C1CC(C)=CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol?
The InChIKey is DFQZSZKTQUMELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-4-18(16,17)7-5-6-14(15)13-9-11(2)8-12(3)10-13/h8,11,13-15H,4-7,9-10H2,1-3H3.
What are the key properties of 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol?
1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol has a molecular weight of 274.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol is sourced from PubChem (CID 103277387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).