Allyl Propyl Disulfide

CAS: 2179-59-1 · C6H12S2

2D Structure

Loading 3D structure...

CAS Registry Number

2179-59-1

SMILES

C=CCSSCCC

InChI Key

FCSSPCOFDUKHPV-UHFFFAOYSA-N

InChI

InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	148.30 g/mol	CAS Common Chemistry
	148.296 g/mol	RDKit
	148.282 g/mol	chempirical lib
Density	0.90 g/cm³	CAS Common Chemistry
	0.9 g/cm3	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Allyl_propyl_disulfide	CAS Common Chemistry
Canonical SMILES	S(SCCC)CC=C	CAS Common Chemistry
InChI	InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3	CAS Common Chemistry
InChI Key	InChIKey=FCSSPCOFDUKHPV-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-15 °C	CAS Common Chemistry
Name	Allyl propyl disulfide	CAS Common Chemistry
Heavy Atom Count	8	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	2.9638000000000018	RDKit
	2.9638	RDKit
Molar Refractivity	45.404000000000025 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.6667	RDKit
	0.67	chempirical lib
Exact Mass	148.038042384 g/mol	RDKit
Boiling Point	78-80 °C @ 13 Torr	CAS Common Chemistry

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.

Convert

MW = 148.30 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)