Benzothiophene

CAS: 95-15-8 · C8H6S

2D Structure

Loading 3D structure...

CAS Registry Number

95-15-8

SMILES

c1ccc2sccc2c1

InChI Key

FCEHBMOGCRZNNI-UHFFFAOYSA-N

InChI

InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	134.20 g/mol	CAS Common Chemistry
	134.20299999999997 g/mol	RDKit
	134.203 g/mol	RDKit
	136.089 g/mol	chempirical lib
Density	1.43 g/cm³	CAS Common Chemistry
	1.4250 g/cm3 @ 37 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Benzothiophene	CAS Common Chemistry
Boiling Point	221 °C	CAS Common Chemistry
Canonical SMILES	S1C=CC=2C=CC=CC12	CAS Common Chemistry
InChI	InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H	CAS Common Chemistry
InChI Key	InChIKey=FCEHBMOGCRZNNI-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	32 °C	CAS Common Chemistry
Name	Benzo[b]thiophene	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	2.901300000000001	RDKit
	2.9013	RDKit
Molar Refractivity	41.82500000000002 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	134.019021192 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 = 134.20 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.

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