2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone

C11H14O3S — CID 14141749

IUPAC2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone
SMILESO=C(CSCC(O)CO)c1ccccc1
InChIInChI=1S/C11H14O3S/c12-6-10(13)7-15-8-11(14)9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2
InChIKeyWVIZSINEAUUFTK-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.96
Rot. Bonds6

About 2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone

2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone (PubChem CID 14141749) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone
PubChem CID14141749
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone
SMILESO=C(CSCC(O)CO)c1ccccc1
InChIInChI=1S/C11H14O3S/c12-6-10(13)7-15-8-11(14)9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2
InChIKeyWVIZSINEAUUFTK-UHFFFAOYSA-N
XLogP0.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone (CID 14141749) is 2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone is O=C(CSCC(O)CO)c1ccccc1.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone?
The InChIKey is WVIZSINEAUUFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c12-6-10(13)7-15-8-11(14)9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2.
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone?
2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone has a molecular weight of 226.30 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-1-phenylethanone is sourced from PubChem (CID 14141749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).