2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol

C9H18O3S — CID 115817052

IUPAC2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol
SMILESCC(C)=CC(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-7(2)6-8(10)9(3,4)13(5,11)12/h6,8,10H,1-5H3
InChIKeyCYWIWWPDWLGZJV-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.14
Rot. Bonds3

About 2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol

2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol (PubChem CID 115817052) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol.

Molecular Properties

Compound Name2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol
PubChem CID115817052
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol
SMILESCC(C)=CC(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-7(2)6-8(10)9(3,4)13(5,11)12/h6,8,10H,1-5H3
InChIKeyCYWIWWPDWLGZJV-UHFFFAOYSA-N
XLogP1.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-3,7-dimethyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol
CID 11119634
(E)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 14565894
3-Methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 15188592
(E)-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-2-methylpent-2-en-1-ol
CID 21727422
(Z)-2-methyl-4-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 21727430
4-(4-Methylpent-3-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-ol
CID 21762574
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)ethanol
CID 45086226
(Z)-7-methylsulfinylhept-3-en-2-ol
CID 135234917
(14E)-3,7,11,15,19-pentamethyl-12-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 140405396
3,7,11,15,19,23-Hexamethyl-12-methylsulfonyltetracosa-2,6,10,14,18,22-hexaen-1-ol
CID 140405400
Methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate
CID 175127849
(2Z)-3,7-dimethyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)octa-2,6-dien-1-ol
CID 10731803

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol?
The IUPAC name of 2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol (CID 115817052) is 2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol.
What is the SMILES notation for 2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol?
The canonical SMILES for 2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol is CC(C)=CC(O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol?
The InChIKey is CYWIWWPDWLGZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-7(2)6-8(10)9(3,4)13(5,11)12/h6,8,10H,1-5H3.
What are the key properties of 2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol?
2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol has a molecular weight of 206.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-methylsulfonylhex-4-en-3-ol is sourced from PubChem (CID 115817052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).