2-[1-(Ethylsulfonyl)-3-Azetidinylidene]Acetonitrile

CAS: 1187595-85-2 | C7H10N2O2S

2D Structure

Loading 3D structure...

CAS Registry Number

1187595-85-2

SMILES

CCS(=O)(=O)N1CC(=CC#N)C1

InChI Key

HQUIOHSYUKWGOM-UHFFFAOYSA-N

InChI

InChI=1S/C7H10N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h3H,2,5-6H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	186.24 g/mol	CAS Common Chemistry
	186.236 g/mol	RDKit
	186.229 g/mol	chempirical lib
Canonical SMILES	N#CC=C1CN(C1)S(=O)(=O)CC	CAS Common Chemistry
InChI	InChI=1S/C7H10N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h3H,2,5-6H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=HQUIOHSYUKWGOM-UHFFFAOYSA-N	CAS Common Chemistry
Name	2-[1-(Ethylsulfonyl)-3-azetidinylidene]acetonitrile	CAS Common Chemistry
Heavy Atom Count	12	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	61.17 Å²	RDKit
LogP	0.10168000000000021	RDKit
	0.1017	RDKit
Molar Refractivity	44.72980000000002 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.5714	RDKit
	0.57	chempirical lib
Exact Mass	186.04629856 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C7H10N2O2S.