2-Thiophenethiol

CAS: 7774-74-5 · C4H4S2

2D Structure

Loading 3D structure...

CAS Registry Number

7774-74-5

SMILES

Sc1cccs1

InChI Key

SWEDAZLCYJDAGW-UHFFFAOYSA-N

InChI

InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	116.21 g/mol	CAS Common Chemistry
	116.20999999999998 g/mol	RDKit
Density	1.25 g/cm³	CAS Common Chemistry
	1.2454 g/cm3 @ 20 °C	CAS Common Chemistry
Boiling Point	171.1 °C	CAS Common Chemistry
Canonical SMILES	SC=1SC=CC1	CAS Common Chemistry
InChI	InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H	CAS Common Chemistry
InChI Key	InChIKey=SWEDAZLCYJDAGW-UHFFFAOYSA-N	CAS Common Chemistry
Name	2-Thiophenethiol	CAS Common Chemistry
Heavy Atom Count	6	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	2.0367999999999995	RDKit
	2.0368	RDKit
Molar Refractivity	31.570999999999994 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	115.975442128 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 = 116.21 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.

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