2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one

C12H16O3S — CID 123120245

IUPAC2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)S(=O)CCCO
InChIInChI=1S/C12H16O3S/c1-10(16(15)9-5-8-13)12(14)11-6-3-2-4-7-11/h2-4,6-7,10,13H,5,8-9H2,1H3
InChIKeySEXIRUNXHURFHU-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.39
Rot. Bonds6

About 2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one

2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one (PubChem CID 123120245) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one
PubChem CID123120245
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)S(=O)CCCO
InChIInChI=1S/C12H16O3S/c1-10(16(15)9-5-8-13)12(14)11-6-3-2-4-7-11/h2-4,6-7,10,13H,5,8-9H2,1H3
InChIKeySEXIRUNXHURFHU-UHFFFAOYSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

5-hydroxy-2-methyl-1-phenylpentan-1-one
CID 67106278
benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol
CID 174429381
2-butan-2-ylsulfinyl-1-phenylpropan-1-one
CID 64640065
benzoic acid;butane-1,3-diol
CID 66626965
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
acetic acid;benzoic acid;ethane-1,2-diol
CID 68854704
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;tridecan-1-ol
CID 67710151
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;hexan-1-ol
CID 163447913
2,5-dihydroxy-2-methyl-1-phenylpentan-1-one
CID 175459425
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one?
The IUPAC name of 2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one (CID 123120245) is 2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)S(=O)CCCO.
What is the InChIKey of 2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one?
The InChIKey is SEXIRUNXHURFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-10(16(15)9-5-8-13)12(14)11-6-3-2-4-7-11/h2-4,6-7,10,13H,5,8-9H2,1H3.
What are the key properties of 2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one?
2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one has a molecular weight of 240.32 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfinyl)-1-phenylpropan-1-one is sourced from PubChem (CID 123120245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).