1-benzylsulfinyl-3-ethoxypropan-2-ol

C12H18O3S — CID 3670604

IUPAC1-benzylsulfinyl-3-ethoxypropan-2-ol
SMILESCCOCC(O)CS(=O)Cc1ccccc1
InChIInChI=1S/C12H18O3S/c1-2-15-8-12(13)10-16(14)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyVKWOYBDESMFJBO-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.33
Rot. Bonds7

About 1-benzylsulfinyl-3-ethoxypropan-2-ol

1-benzylsulfinyl-3-ethoxypropan-2-ol (PubChem CID 3670604) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-benzylsulfinyl-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name1-benzylsulfinyl-3-ethoxypropan-2-ol
PubChem CID3670604
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-benzylsulfinyl-3-ethoxypropan-2-ol
SMILESCCOCC(O)CS(=O)Cc1ccccc1
InChIInChI=1S/C12H18O3S/c1-2-15-8-12(13)10-16(14)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyVKWOYBDESMFJBO-UHFFFAOYSA-N
XLogP1.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfinyl-3-ethoxypropan-2-ol?
The IUPAC name of 1-benzylsulfinyl-3-ethoxypropan-2-ol (CID 3670604) is 1-benzylsulfinyl-3-ethoxypropan-2-ol.
What is the SMILES notation for 1-benzylsulfinyl-3-ethoxypropan-2-ol?
The canonical SMILES for 1-benzylsulfinyl-3-ethoxypropan-2-ol is CCOCC(O)CS(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfinyl-3-ethoxypropan-2-ol?
The InChIKey is VKWOYBDESMFJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-2-15-8-12(13)10-16(14)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3.
What are the key properties of 1-benzylsulfinyl-3-ethoxypropan-2-ol?
1-benzylsulfinyl-3-ethoxypropan-2-ol has a molecular weight of 242.34 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfinyl-3-ethoxypropan-2-ol is sourced from PubChem (CID 3670604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).