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

C13H24O3S — CID 103277386

IUPAC1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol
SMILESCC1=CC(C)CC(C(O)CCCS(C)(=O)=O)C1
InChIInChI=1S/C13H24O3S/c1-10-7-11(2)9-12(8-10)13(14)5-4-6-17(3,15)16/h7,10,12-14H,4-6,8-9H2,1-3H3
InChIKeyJUYYETKXPAHDMJ-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.16
Rot. Bonds5

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

1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol (PubChem CID 103277386) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol
PubChem CID103277386
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol
SMILESCC1=CC(C)CC(C(O)CCCS(C)(=O)=O)C1
InChIInChI=1S/C13H24O3S/c1-10-7-11(2)9-12(8-10)13(14)5-4-6-17(3,15)16/h7,10,12-14H,4-6,8-9H2,1-3H3
InChIKeyJUYYETKXPAHDMJ-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.16
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

(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061914
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
6-Hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid
CID 163786127
(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
(3R,6R,7S,8aS)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061915
(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
2-Methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol
CID 46215750
(3S,6S,7R,8aS)-6-ethyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 56935446

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol (CID 103277386) is 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol is CC1=CC(C)CC(C(O)CCCS(C)(=O)=O)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol?
The InChIKey is JUYYETKXPAHDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-10-7-11(2)9-12(8-10)13(14)5-4-6-17(3,15)16/h7,10,12-14H,4-6,8-9H2,1-3H3.
What are the key properties of 1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol?
1-(3,5-dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol has a molecular weight of 260.40 g/mol, XLogP of 2.16, 5 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-methylsulfonylbutan-1-ol is sourced from PubChem (CID 103277386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).