3-methylsulfinylprop-1-en-2-ol

C4H8O2S — CID 45085144

IUPAC3-methylsulfinylprop-1-en-2-ol
SMILESC=C(O)CS(C)=O
InChIInChI=1S/C4H8O2S/c1-4(5)3-7(2)6/h5H,1,3H2,2H3
InChIKeyZCIJILXBBSEJTN-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.44
Rot. Bonds2

About 3-methylsulfinylprop-1-en-2-ol

3-methylsulfinylprop-1-en-2-ol (PubChem CID 45085144) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is 3-methylsulfinylprop-1-en-2-ol.

Molecular Properties

Compound Name3-methylsulfinylprop-1-en-2-ol
PubChem CID45085144
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Name3-methylsulfinylprop-1-en-2-ol
SMILESC=C(O)CS(C)=O
InChIInChI=1S/C4H8O2S/c1-4(5)3-7(2)6/h5H,1,3H2,2H3
InChIKeyZCIJILXBBSEJTN-UHFFFAOYSA-N
XLogP0.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinylprop-1-en-2-ol?
The IUPAC name of 3-methylsulfinylprop-1-en-2-ol (CID 45085144) is 3-methylsulfinylprop-1-en-2-ol.
What is the SMILES notation for 3-methylsulfinylprop-1-en-2-ol?
The canonical SMILES for 3-methylsulfinylprop-1-en-2-ol is C=C(O)CS(C)=O.
What is the InChIKey of 3-methylsulfinylprop-1-en-2-ol?
The InChIKey is ZCIJILXBBSEJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-4(5)3-7(2)6/h5H,1,3H2,2H3.
What are the key properties of 3-methylsulfinylprop-1-en-2-ol?
3-methylsulfinylprop-1-en-2-ol has a molecular weight of 120.17 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinylprop-1-en-2-ol is sourced from PubChem (CID 45085144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).