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

C6H12O3S — CID 12688121

IUPAC(Z)-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-UTCJRWHESA-N
MW164.23 g/mol
LogP-0.03
Rot. Bonds3

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

(Z)-3-methyl-4-methylsulfonylbut-2-en-1-ol (PubChem CID 12688121) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is (Z)-3-methyl-4-methylsulfonylbut-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-methyl-4-methylsulfonylbut-2-en-1-ol
PubChem CID12688121
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name(Z)-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-UTCJRWHESA-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

3-Methyl-4-(methylsulfanyl)but-2-en-1-ol
CID 155820369
(z)-4-Hydroxy-2-methylbut-2-ene-1-sulfonic acid
CID 12688093
(E)-3-butylsulfonylprop-2-en-1-ol
CID 13285010
(E)-4-hydroxy-2-methylbut-2-ene-1-sulfonic acid
CID 12506716
(E)-3-ethylsulfonylprop-2-en-1-ol
CID 12640997
2-(2-Methylprop-2-enylsulfonyl)ethanol
CID 14965542
1-(2-Methylprop-2-enylsulfonyl)ethanol
CID 19893347
(1,1-Dioxo-2,5-dihydrothiophen-3-yl)methanol
CID 20622916
2-Butylsulfonylprop-2-en-1-ol
CID 53800067
4-Hydroxy-2-methylbut-2-ene-1-sulfonic acid
CID 54026971
2-Methylsulfonylbut-2-ene-1,4-diol
CID 54029992
3-Ethylsulfonylprop-2-en-1-ol
CID 85957991

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-methylsulfonylbut-2-en-1-ol?
The IUPAC name of (Z)-3-methyl-4-methylsulfonylbut-2-en-1-ol (CID 12688121) is (Z)-3-methyl-4-methylsulfonylbut-2-en-1-ol.
What is the SMILES notation for (Z)-3-methyl-4-methylsulfonylbut-2-en-1-ol?
The canonical SMILES for (Z)-3-methyl-4-methylsulfonylbut-2-en-1-ol is C/C(=C/CO)CS(C)(=O)=O.
What is the InChIKey of (Z)-3-methyl-4-methylsulfonylbut-2-en-1-ol?
The InChIKey is WVWOVRLQMIKWAX-UTCJRWHESA-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 (Z)-3-methyl-4-methylsulfonylbut-2-en-1-ol?
(Z)-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 (Z)-3-methyl-4-methylsulfonylbut-2-en-1-ol is sourced from PubChem (CID 12688121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).