3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol

C12H18O4S2 — CID 79682734

IUPAC3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol
SMILESCCCS(=O)(=O)c1ccc(SCC(O)CO)cc1
InChIInChI=1S/C12H18O4S2/c1-2-7-18(15,16)12-5-3-11(4-6-12)17-9-10(14)8-13/h3-6,10,13-14H,2,7-9H2,1H3
InChIKeyQHYPLUJTIOCEQW-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.32
Rot. Bonds7

About 3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol

3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol (PubChem CID 79682734) has the molecular formula C12H18O4S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol
PubChem CID79682734
Molecular FormulaC12H18O4S2
Molecular Weight290.41 g/mol
Exact Mass290.06
IUPAC Name3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol
SMILESCCCS(=O)(=O)c1ccc(SCC(O)CO)cc1
InChIInChI=1S/C12H18O4S2/c1-2-7-18(15,16)12-5-3-11(4-6-12)17-9-10(14)8-13/h3-6,10,13-14H,2,7-9H2,1H3
InChIKeyQHYPLUJTIOCEQW-UHFFFAOYSA-N
XLogP1.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-Hydroxyethyl)sulfanyl]benzenesulfonamide
CID 4269754
4-(2-Hydroxyethylsulfonyl)benzenesulfonamide
CID 13960348
4-(3-Hydroxypropane-1-sulfonyl)benzene-1-sulfonamide
CID 13960359
3-(Phenylthio)-1,2-propanediol
CID 21231
2-(Phenylsulfonyl)ethanol
CID 30202
4-[(3-Hydroxypropyl)sulfanyl]benzene-1-sulfonamide
CID 13960354
4-[(5-Hydroxypentyl)sulfanyl]benzene-1-sulfonamide
CID 13960357
4-[(3-Hydroxy-3-methylbutyl)sulfonyl]benzenesulfonamide
CID 13960360
3-Fluoro-4-(3-hydroxypropane-1-sulfonyl)benzene-1-sulfonamide
CID 13960380
4-[(4-Hydroxybutyl)sulfanyl]benzene-1-sulfonamide
CID 15707346
4-[(4-Hydroxybutyl)sulfonyl]benzenesulfonamide
CID 15707348
4-[2-Hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide
CID 164622123

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol (CID 79682734) is 3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol is CCCS(=O)(=O)c1ccc(SCC(O)CO)cc1.
What is the InChIKey of 3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol?
The InChIKey is QHYPLUJTIOCEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S2/c1-2-7-18(15,16)12-5-3-11(4-6-12)17-9-10(14)8-13/h3-6,10,13-14H,2,7-9H2,1H3.
What are the key properties of 3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol?
3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol has a molecular weight of 290.41 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 79682734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).