1-methylsulfinylbutane-2,3-diol

C5H12O3S — CID 54158205

IUPAC1-methylsulfinylbutane-2,3-diol
SMILESCC(O)C(O)CS(C)=O
InChIInChI=1S/C5H12O3S/c1-4(6)5(7)3-9(2)8/h4-7H,3H2,1-2H3
InChIKeyOMNZAGIMBZBKHX-UHFFFAOYSA-N
MW152.21 g/mol
LogP-0.89
Rot. Bonds3

About 1-methylsulfinylbutane-2,3-diol

1-methylsulfinylbutane-2,3-diol (PubChem CID 54158205) has the molecular formula C5H12O3S and a molecular weight of 152.21 g/mol. Its IUPAC name is 1-methylsulfinylbutane-2,3-diol.

Molecular Properties

Compound Name1-methylsulfinylbutane-2,3-diol
PubChem CID54158205
Molecular FormulaC5H12O3S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Name1-methylsulfinylbutane-2,3-diol
SMILESCC(O)C(O)CS(C)=O
InChIInChI=1S/C5H12O3S/c1-4(6)5(7)3-9(2)8/h4-7H,3H2,1-2H3
InChIKeyOMNZAGIMBZBKHX-UHFFFAOYSA-N
XLogP-0.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinylbutane-2,3-diol?
The IUPAC name of 1-methylsulfinylbutane-2,3-diol (CID 54158205) is 1-methylsulfinylbutane-2,3-diol.
What is the SMILES notation for 1-methylsulfinylbutane-2,3-diol?
The canonical SMILES for 1-methylsulfinylbutane-2,3-diol is CC(O)C(O)CS(C)=O.
What is the InChIKey of 1-methylsulfinylbutane-2,3-diol?
The InChIKey is OMNZAGIMBZBKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-4(6)5(7)3-9(2)8/h4-7H,3H2,1-2H3.
What are the key properties of 1-methylsulfinylbutane-2,3-diol?
1-methylsulfinylbutane-2,3-diol has a molecular weight of 152.21 g/mol, XLogP of -0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinylbutane-2,3-diol is sourced from PubChem (CID 54158205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).