3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol

C11H16O3S2 — CID 66115181

IUPAC3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol
SMILESCCS(=O)(=O)c1ccccc1SCCCO
InChIInChI=1S/C11H16O3S2/c1-2-16(13,14)11-7-4-3-6-10(11)15-9-5-8-12/h3-4,6-7,12H,2,5,8-9H2,1H3
InChIKeyKNEXDGZZYAYCQZ-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.95
Rot. Bonds6

About 3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol

3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol (PubChem CID 66115181) has the molecular formula C11H16O3S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol
PubChem CID66115181
Molecular FormulaC11H16O3S2
Molecular Weight260.38 g/mol
Exact Mass260.05
IUPAC Name3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol
SMILESCCS(=O)(=O)c1ccccc1SCCCO
InChIInChI=1S/C11H16O3S2/c1-2-16(13,14)11-7-4-3-6-10(11)15-9-5-8-12/h3-4,6-7,12H,2,5,8-9H2,1H3
InChIKeyKNEXDGZZYAYCQZ-UHFFFAOYSA-N
XLogP1.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypropylsulfanyl)benzenesulfonamide
CID 66112944
(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol
CID 103960848
1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene
CID 174902418
3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
CID 112678713
2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid
CID 107768391
3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66126631
5-amino-2-(3-hydroxypropylsulfanyl)-N-methylbenzenesulfonamide
CID 103287957
5-(2-ethylsulfonyl-N-methylanilino)pentan-1-ol
CID 107203413
(2-propylsulfanylphenyl)sulfonylurea
CID 117059597
3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 43454517
3-[2-[1-(propylamino)propyl]phenyl]sulfanylpropan-1-ol
CID 112678712
3-anthracen-1-ylsulfanylpropan-1-ol
CID 175024466

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol?
The IUPAC name of 3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol (CID 66115181) is 3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol is CCS(=O)(=O)c1ccccc1SCCCO.
What is the InChIKey of 3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol?
The InChIKey is KNEXDGZZYAYCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S2/c1-2-16(13,14)11-7-4-3-6-10(11)15-9-5-8-12/h3-4,6-7,12H,2,5,8-9H2,1H3.
What are the key properties of 3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol?
3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol has a molecular weight of 260.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol is sourced from PubChem (CID 66115181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).