1-Heptanethiol

CAS: 1639-09-4 · C7H16S

2D Structure

Loading 3D structure...

CAS Registry Number

1639-09-4

SMILES

CCCCCCCS

InChI Key

VPIAKHNXCOTPAY-UHFFFAOYSA-N

InChI

InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	132.27 g/mol	CAS Common Chemistry
	132.27200000000002 g/mol	RDKit
	132.272 g/mol	RDKit
	132.265 g/mol	chempirical lib
Density	0.84 g/cm³	CAS Common Chemistry
	0.8399 g/cm3 @ 25 °C	CAS Common Chemistry
Boiling Point	177 °C	CAS Common Chemistry
Canonical SMILES	SCCCCCCC	CAS Common Chemistry
InChI	InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=VPIAKHNXCOTPAY-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-43 °C	CAS Common Chemistry
Name	1-Heptanethiol	CAS Common Chemistry
Heavy Atom Count	8	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	2.886600000000002	RDKit
	2.8866	RDKit
Molar Refractivity	42.612000000000016 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	132.097271512 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 = 132.27 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.

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