3-methyl-1-methylsulfonylbut-3-en-2-ol

C6H12O3S — CID 115817465

IUPAC3-methyl-1-methylsulfonylbut-3-en-2-ol
SMILESC=C(C)C(O)CS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-5(2)6(7)4-10(3,8)9/h6-7H,1,4H2,2-3H3
InChIKeyFAOCNWLPFCOHBU-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.03
Rot. Bonds3

About 3-methyl-1-methylsulfonylbut-3-en-2-ol

3-methyl-1-methylsulfonylbut-3-en-2-ol (PubChem CID 115817465) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonylbut-3-en-2-ol.

Molecular Properties

Compound Name3-methyl-1-methylsulfonylbut-3-en-2-ol
PubChem CID115817465
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name3-methyl-1-methylsulfonylbut-3-en-2-ol
SMILESC=C(C)C(O)CS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-5(2)6(7)4-10(3,8)9/h6-7H,1,4H2,2-3H3
InChIKeyFAOCNWLPFCOHBU-UHFFFAOYSA-N
XLogP-0.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.03
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

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CID 134558608
4-methylidene-1-methylsulfonylhexan-2-ol
CID 115650245
N-(1-methylsulfonylpropan-2-yl)hydroxylamine
CID 82686077
(3S)-3-hydroxy-4-methylpent-4-enoic acid
CID 75481565
N-(2-hydroxy-3-methylsulfonylpropyl)acetamide
CID 165449735
2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid
CID 174926640
N-ethyl-5-methyl-1-methylsulfonylhex-5-en-2-amine
CID 105039511
2,6-dimethylhept-1-en-3-ol
CID 13208265
3-(methylsulfonylmethyl)but-3-en-2-one
CID 18731936
N-ethyl-2,4-dimethyl-4-methylsulfonylpent-1-en-3-amine
CID 105005182

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonylbut-3-en-2-ol?
The IUPAC name of 3-methyl-1-methylsulfonylbut-3-en-2-ol (CID 115817465) is 3-methyl-1-methylsulfonylbut-3-en-2-ol.
What is the SMILES notation for 3-methyl-1-methylsulfonylbut-3-en-2-ol?
The canonical SMILES for 3-methyl-1-methylsulfonylbut-3-en-2-ol is C=C(C)C(O)CS(C)(=O)=O.
What is the InChIKey of 3-methyl-1-methylsulfonylbut-3-en-2-ol?
The InChIKey is FAOCNWLPFCOHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5(2)6(7)4-10(3,8)9/h6-7H,1,4H2,2-3H3.
What are the key properties of 3-methyl-1-methylsulfonylbut-3-en-2-ol?
3-methyl-1-methylsulfonylbut-3-en-2-ol has a molecular weight of 164.23 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonylbut-3-en-2-ol is sourced from PubChem (CID 115817465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).