chempirical

1-Heptanethiol

C7H16SCAS 1639-09-4132.27 g/mol

Open in Covalent MOL file
SH
Thiol

Properties

Molecular formula
C7H16S
Molar mass
132.27 g/mol
Exact mass
132.0973 Da
Density
0.8399 g/mL (at 25 °C)
Melting point
−43 °C
Boiling point
177 °C
logP
2.89Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
5

Identifiers

CAS number
1639-09-4
SMILES
CCCCCCCS
InChIKey
VPIAKHNXCOTPAY-UHFFFAOYSA-N
InChI
InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names
  • Heptyl mercaptan
  • n-Heptyl mercaptan
  • Heptylthiol
  • 1-Mercaptoheptane
  • n-Heptanethiol
  • n-Heptylthiol
  • 1-Heptylthiol
  • NSC 71119

Work with 1-Heptanethiol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Hexanethiol111-31-9100 % similar 1-Octanethiol111-88-6100 % similar 1-Dodecanethiol112-55-0100 % similar 1-Decanethiol143-10-2100 % similar 1-Nonanethiol1455-21-6100 % similar 1-Tetradecanethiol2079-95-0100 % similar 1-Octadecanethiol2885-00-9100 % similar Hexadecanethiol2917-26-2100 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook