1-Isothiocyanatooctadecane

CAS: 2877-26-1 · C19H37NS

2D Structure

Loading 3D structure...

CAS Registry Number

2877-26-1

SMILES

CCCCCCCCCCCCCCCCCCN=C=S

InChI Key

VJIRSSFEIRFISD-UHFFFAOYSA-N

InChI

InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	311.58 g/mol	CAS Common Chemistry
	311.5789999999999 g/mol	RDKit
	311.579 g/mol	RDKit
	311.572 g/mol	chempirical lib
Density	0.89 g/cm³	CAS Common Chemistry
	0.8854 g/cm3 @ 20 °C	CAS Common Chemistry
Boiling Point	140-142 °C @ Press: 3 x 10-3 Torr	CAS Common Chemistry
Canonical SMILES	S=C=NCCCCCCCCCCCCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=VJIRSSFEIRFISD-UHFFFAOYSA-N	CAS Common Chemistry
Name	1-Isothiocyanatooctadecane	CAS Common Chemistry
Heavy Atom Count	21	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	17	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	12.36 Å²	RDKit
LogP	7.350700000000008	RDKit
	7.3507	RDKit
	7.35	chempirical lib
Molar Refractivity	99.43900000000008 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.9474	RDKit
	0.95	chempirical lib
Exact Mass	311.264671184 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.

Convert

MW = 311.58 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.

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