Acetyl Chloride, 2-(4-Pyridinylthio)-, Hydrochloride (1:1)

CAS: 27230-51-9 | C7H7Cl2NOS

2D Structure

Loading 3D structure...

CAS Registry Number: 27230-51-9

Molecular Formula: C7H7Cl2NOS

Molecular Mass: 224.11 g/mol

Acetyl Chloride, 2-(4-Pyridinylthio)-, Hydrochloride (1:1)

Acetyl chloride, 2-(4-pyridinylthio)-, hydrochloride (1:1)

Acetyl chloride, (4-pyridylthio)-, hydrochloride

Acetyl chloride, (4-pyridinylthio)-, hydrochloride

(4-Pyridylthio)acetyl chloride hydrochloride

SMILES:

Cl.O=C(Cl)CSc1ccncc1

InChI=1S/C7H6ClNOS.ClH/c8-7(10)5-11-6-1-3-9-4-2-6;/h1-4H,5H2;1H

NMR, IR, and Mass spectral data

1H NMR

13C NMR

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.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	224.11 g/mol	CAS Common Chemistry
	224.11200000000002 g/mol	RDKit
	222.962540204 g/mol	RDKit
	224.112 g/mol	RDKit
	225.992 g/mol	chempirical lib
Canonical SMILES	Cl.O=C(Cl)CSC=1C=CN=CC1	CAS Common Chemistry
InChI	InChI=1S/C7H6ClNOS.ClH/c8-7(10)5-11-6-1-3-9-4-2-6;/h1-4H,5H2;1H	CAS Common Chemistry
InChI Key	InChIKey=ONINFWNBKWMUCA-UHFFFAOYSA-N	CAS Common Chemistry
Name	Acetyl chloride, 2-(4-pyridinylthio)-, hydrochloride (1:1)	CAS Common Chemistry
Heavy Atom Count	12	RDKit
	11	chempirical lib
Hydrogen Bond Acceptors	3	RDKit
	2	chempirical lib
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	3	RDKit
	2	chempirical lib
Aromatic Ring Count	1	RDKit
	0	chempirical lib
Topological Polar Surface Area	29.96 Å²	RDKit
	29.43 Å²	chempirical lib
LogP	2.3609	RDKit
	2.24	chempirical lib
Molar Refractivity	53.069000000000024	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1429	RDKit
	0.33	chempirical lib