2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile

C13H15NO3S — CID 10445565

IUPAC2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile
SMILESN#CC(CCCC1CO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO3S/c14-9-13(8-4-5-11-10-17-11)18(15,16)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8,10H2
InChIKeyWTBWBSMPZIJKAF-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.92
Rot. Bonds6

About 2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile

2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile (PubChem CID 10445565) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile
PubChem CID10445565
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile
SMILESN#CC(CCCC1CO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO3S/c14-9-13(8-4-5-11-10-17-11)18(15,16)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8,10H2
InChIKeyWTBWBSMPZIJKAF-UHFFFAOYSA-N
XLogP1.92
TPSA70.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-(Phenylsulfonyl)ethyl)oxirane
CID 11356304
2-[(Phenylsulfonyl)methyl]oxirane
CID 11356071
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
2-(Benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile
CID 10332399
2-[4-(Benzenesulfonyl)butyl]oxirane
CID 13925744
2-(Benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile
CID 15437506
2-(Benzenesulfonyl)-3-prop-2-enyloxirane
CID 46901479
(2S,3S)-2-(benzenesulfonyl)-3-ethyloxirane
CID 101169296
(2S,3S)-2-(benzenesulfonyl)-3-propyloxirane
CID 131846524
(2S,3S)-2-(benzenesulfonyl)-3-methyloxirane
CID 131851922
(2S,3S)-2-(benzenesulfonyl)-3-butyloxirane
CID 135056719
2-(Benzenesulfonyl)-2-fluoro-3-pentyloxirane
CID 10659788

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile?
The IUPAC name of 2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile (CID 10445565) is 2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile is N#CC(CCCC1CO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile?
The InChIKey is WTBWBSMPZIJKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c14-9-13(8-4-5-11-10-17-11)18(15,16)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8,10H2.
What are the key properties of 2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile?
2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile has a molecular weight of 265.33 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-(oxiran-2-yl)pentanenitrile is sourced from PubChem (CID 10445565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).