2-methylsulfonylhex-5-en-3-ol

C7H14O3S — CID 115778765

IUPAC2-methylsulfonylhex-5-en-3-ol
SMILESC=CCC(O)C(C)S(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-4-5-7(8)6(2)11(3,9)10/h4,6-8H,1,5H2,2-3H3
InChIKeyASLGHKQRLKTODC-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.36
Rot. Bonds4

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

2-methylsulfonylhex-5-en-3-ol (PubChem CID 115778765) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-methylsulfonylhex-5-en-3-ol.

Molecular Properties

Compound Name2-methylsulfonylhex-5-en-3-ol
PubChem CID115778765
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-methylsulfonylhex-5-en-3-ol
SMILESC=CCC(O)C(C)S(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-4-5-7(8)6(2)11(3,9)10/h4,6-8H,1,5H2,2-3H3
InChIKeyASLGHKQRLKTODC-UHFFFAOYSA-N
XLogP0.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.36
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-methylsulfonylhex-5-en-3-ol?
The IUPAC name of 2-methylsulfonylhex-5-en-3-ol (CID 115778765) is 2-methylsulfonylhex-5-en-3-ol.
What is the SMILES notation for 2-methylsulfonylhex-5-en-3-ol?
The canonical SMILES for 2-methylsulfonylhex-5-en-3-ol is C=CCC(O)C(C)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylhex-5-en-3-ol?
The InChIKey is ASLGHKQRLKTODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-4-5-7(8)6(2)11(3,9)10/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 2-methylsulfonylhex-5-en-3-ol?
2-methylsulfonylhex-5-en-3-ol has a molecular weight of 178.25 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylhex-5-en-3-ol is sourced from PubChem (CID 115778765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).