3-(2-methylprop-2-enylsulfonyl)propan-1-ol

C7H14O3S — CID 82181935

IUPAC3-(2-methylprop-2-enylsulfonyl)propan-1-ol
SMILESC=C(C)CS(=O)(=O)CCCO
InChIInChI=1S/C7H14O3S/c1-7(2)6-11(9,10)5-3-4-8/h8H,1,3-6H2,2H3
InChIKeyOJZXUZXBWLEDLW-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.36
Rot. Bonds5

About 3-(2-methylprop-2-enylsulfonyl)propan-1-ol

3-(2-methylprop-2-enylsulfonyl)propan-1-ol (PubChem CID 82181935) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylsulfonyl)propan-1-ol.

Molecular Properties

Compound Name3-(2-methylprop-2-enylsulfonyl)propan-1-ol
PubChem CID82181935
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name3-(2-methylprop-2-enylsulfonyl)propan-1-ol
SMILESC=C(C)CS(=O)(=O)CCCO
InChIInChI=1S/C7H14O3S/c1-7(2)6-11(9,10)5-3-4-8/h8H,1,3-6H2,2H3
InChIKeyOJZXUZXBWLEDLW-UHFFFAOYSA-N
XLogP0.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 3-(2-methylprop-2-enylsulfonyl)propan-1-ol?
The IUPAC name of 3-(2-methylprop-2-enylsulfonyl)propan-1-ol (CID 82181935) is 3-(2-methylprop-2-enylsulfonyl)propan-1-ol.
What is the SMILES notation for 3-(2-methylprop-2-enylsulfonyl)propan-1-ol?
The canonical SMILES for 3-(2-methylprop-2-enylsulfonyl)propan-1-ol is C=C(C)CS(=O)(=O)CCCO.
What is the InChIKey of 3-(2-methylprop-2-enylsulfonyl)propan-1-ol?
The InChIKey is OJZXUZXBWLEDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-7(2)6-11(9,10)5-3-4-8/h8H,1,3-6H2,2H3.
What are the key properties of 3-(2-methylprop-2-enylsulfonyl)propan-1-ol?
3-(2-methylprop-2-enylsulfonyl)propan-1-ol has a molecular weight of 178.25 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enylsulfonyl)propan-1-ol is sourced from PubChem (CID 82181935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).