Thiophenol

CAS: 108-98-5 · C6H6S

2D Structure

Loading 3D structure...

CAS Registry Number

108-98-5

SMILES

Sc1ccccc1

InChI Key

RMVRSNDYEFQCLF-UHFFFAOYSA-N

InChI

InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	110.18 g/mol	CAS Common Chemistry
	110.18099999999997 g/mol	RDKit
	110.181 g/mol	RDKit
	112.067 g/mol	chempirical lib
Density	1.07 g/cm³	CAS Common Chemistry
	1.0728 g/cm3 @ 25 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Thiophenol	CAS Common Chemistry
Boiling Point	168.3 °C	CAS Common Chemistry
Canonical SMILES	SC=1C=CC=CC1	CAS Common Chemistry
InChI	InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H	CAS Common Chemistry
InChI Key	InChIKey=RMVRSNDYEFQCLF-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-14.9 °C	CAS Common Chemistry
Name	Thiophenol	CAS Common Chemistry
Heavy Atom Count	7	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	1.9752999999999996	RDKit
	1.9753	RDKit
Molar Refractivity	33.694 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	110.019021192 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 = 110.18 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.

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