2-methyl-2-methylsulfonylhex-5-en-3-ol

C8H16O3S — CID 115778628

IUPAC2-methyl-2-methylsulfonylhex-5-en-3-ol
SMILESC=CCC(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-5-6-7(9)8(2,3)12(4,10)11/h5,7,9H,1,6H2,2-4H3
InChIKeyOGWQABVBSOFHOU-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.75
Rot. Bonds4

About 2-methyl-2-methylsulfonylhex-5-en-3-ol

2-methyl-2-methylsulfonylhex-5-en-3-ol (PubChem CID 115778628) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonylhex-5-en-3-ol.

Molecular Properties

Compound Name2-methyl-2-methylsulfonylhex-5-en-3-ol
PubChem CID115778628
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-methyl-2-methylsulfonylhex-5-en-3-ol
SMILESC=CCC(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-5-6-7(9)8(2,3)12(4,10)11/h5,7,9H,1,6H2,2-4H3
InChIKeyOGWQABVBSOFHOU-UHFFFAOYSA-N
XLogP0.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonylhex-5-en-3-ol?
The IUPAC name of 2-methyl-2-methylsulfonylhex-5-en-3-ol (CID 115778628) is 2-methyl-2-methylsulfonylhex-5-en-3-ol.
What is the SMILES notation for 2-methyl-2-methylsulfonylhex-5-en-3-ol?
The canonical SMILES for 2-methyl-2-methylsulfonylhex-5-en-3-ol is C=CCC(O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonylhex-5-en-3-ol?
The InChIKey is OGWQABVBSOFHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-5-6-7(9)8(2,3)12(4,10)11/h5,7,9H,1,6H2,2-4H3.
What are the key properties of 2-methyl-2-methylsulfonylhex-5-en-3-ol?
2-methyl-2-methylsulfonylhex-5-en-3-ol has a molecular weight of 192.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonylhex-5-en-3-ol is sourced from PubChem (CID 115778628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).