(E)-3-methyl-4-methylsulfonylbut-2-en-1-ol

C6H12O3S — CID 12688120

IUPAC(E)-3-methyl-4-methylsulfonylbut-2-en-1-ol
SMILESC/C(=C\CO)CS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-6(3-4-7)5-10(2,8)9/h3,7H,4-5H2,1-2H3/b6-3+
InChIKeyWVWOVRLQMIKWAX-ZZXKWVIFSA-N
MW164.23 g/mol
LogP-0.03
Rot. Bonds3

About (E)-3-methyl-4-methylsulfonylbut-2-en-1-ol

(E)-3-methyl-4-methylsulfonylbut-2-en-1-ol (PubChem CID 12688120) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is (E)-3-methyl-4-methylsulfonylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-methyl-4-methylsulfonylbut-2-en-1-ol
PubChem CID12688120
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name(E)-3-methyl-4-methylsulfonylbut-2-en-1-ol
SMILESC/C(=C\CO)CS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-6(3-4-7)5-10(2,8)9/h3,7H,4-5H2,1-2H3/b6-3+
InChIKeyWVWOVRLQMIKWAX-ZZXKWVIFSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-methylsulfonylbut-2-en-1-ol?
The IUPAC name of (E)-3-methyl-4-methylsulfonylbut-2-en-1-ol (CID 12688120) is (E)-3-methyl-4-methylsulfonylbut-2-en-1-ol.
What is the SMILES notation for (E)-3-methyl-4-methylsulfonylbut-2-en-1-ol?
The canonical SMILES for (E)-3-methyl-4-methylsulfonylbut-2-en-1-ol is C/C(=C\CO)CS(C)(=O)=O.
What is the InChIKey of (E)-3-methyl-4-methylsulfonylbut-2-en-1-ol?
The InChIKey is WVWOVRLQMIKWAX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C6H12O3S/c1-6(3-4-7)5-10(2,8)9/h3,7H,4-5H2,1-2H3/b6-3+.
What are the key properties of (E)-3-methyl-4-methylsulfonylbut-2-en-1-ol?
(E)-3-methyl-4-methylsulfonylbut-2-en-1-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 (E)-3-methyl-4-methylsulfonylbut-2-en-1-ol is sourced from PubChem (CID 12688120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).