1-benzylsulfinyl-3-methoxypropan-2-ol

C11H16O3S — CID 2842591

IUPAC1-benzylsulfinyl-3-methoxypropan-2-ol
SMILESCOCC(O)CS(=O)Cc1ccccc1
InChIInChI=1S/C11H16O3S/c1-14-7-11(12)9-15(13)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyXMVFQJVMHDVCDZ-UHFFFAOYSA-N
MW228.31 g/mol
LogP0.94
Rot. Bonds6

About 1-benzylsulfinyl-3-methoxypropan-2-ol

1-benzylsulfinyl-3-methoxypropan-2-ol (PubChem CID 2842591) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-benzylsulfinyl-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-benzylsulfinyl-3-methoxypropan-2-ol
PubChem CID2842591
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-benzylsulfinyl-3-methoxypropan-2-ol
SMILESCOCC(O)CS(=O)Cc1ccccc1
InChIInChI=1S/C11H16O3S/c1-14-7-11(12)9-15(13)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyXMVFQJVMHDVCDZ-UHFFFAOYSA-N
XLogP0.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzylsulfinyl-3-methoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfinyl-3-methoxypropan-2-ol?
The IUPAC name of 1-benzylsulfinyl-3-methoxypropan-2-ol (CID 2842591) is 1-benzylsulfinyl-3-methoxypropan-2-ol.
What is the SMILES notation for 1-benzylsulfinyl-3-methoxypropan-2-ol?
The canonical SMILES for 1-benzylsulfinyl-3-methoxypropan-2-ol is COCC(O)CS(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfinyl-3-methoxypropan-2-ol?
The InChIKey is XMVFQJVMHDVCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-14-7-11(12)9-15(13)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3.
What are the key properties of 1-benzylsulfinyl-3-methoxypropan-2-ol?
1-benzylsulfinyl-3-methoxypropan-2-ol has a molecular weight of 228.31 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfinyl-3-methoxypropan-2-ol is sourced from PubChem (CID 2842591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).