1,9-Nonanedithiol

CAS: 3489-28-9 · C9H20S2

2D Structure

Loading 3D structure...

CAS Registry Number

3489-28-9

SMILES

SCCCCCCCCCS

InChI Key

GJRCLMJHPWCJEI-UHFFFAOYSA-N

InChI

InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	192.39 g/mol	CAS Common Chemistry
	192.393 g/mol	RDKit
	192.379 g/mol	chempirical lib
Canonical SMILES	SCCCCCCCCCS	CAS Common Chemistry
InChI	InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2	CAS Common Chemistry
InChI Key	InChIKey=GJRCLMJHPWCJEI-UHFFFAOYSA-N	CAS Common Chemistry
Name	1,9-Nonanedithiol	CAS Common Chemistry
Heavy Atom Count	11	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	8	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	3.576700000000003	RDKit
	3.5767	RDKit
Molar Refractivity	60.02500000000005 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	192.10064264 g/mol	RDKit
Boiling Point	103 °C @ 0.8 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 = 192.39 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)