chempirical

1-Pentanethiol

C5H12SCAS 110-66-7104.21 g/mol

Open in Covalent MOL file
SH
Thiol

Properties

Molecular formula
C5H12S
Molar mass
104.21 g/mol
Exact mass
104.0660 Da
Density
0.8421 g/mL (at 20 °C)
Melting point
−75.7 °C
Boiling point
99.5 °C (at 10 Torr)
logP
2.11Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
110-66-7
SMILES
CCCCCS
InChIKey
ZRKMQKLGEQPLNS-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3

Weigh it out

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

Names and synonyms

17 names · show all
  • Amyl mercaptan
  • Pentanethiol
  • Amyl hydrosulfide
  • Amyl sulfhydrate
  • Amyl thioalcohol
  • Pentyl mercaptan
  • n-Amyl mercaptan
  • 1-Mercaptopentane
  • n-Pentyl mercaptan
  • Pentylthiol
  • n-Pentanethiol
  • n-Pentylthiol
  • 1-Pentyl mercaptan
  • 1-Pentylthiol
  • 1-n-Pentanethiol
  • n-Amylthiol
  • Mercaptopentane

Work with 1-Pentanethiol

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Hexanethiol111-31-993 % similar 1-Octanethiol111-88-693 % similar 1-Dodecanethiol112-55-093 % similar 1-Decanethiol143-10-293 % similar 1-Nonanethiol1455-21-693 % similar 1-Heptanethiol1639-09-493 % similar 1-Tetradecanethiol2079-95-093 % similar 1-Octadecanethiol2885-00-993 % similar

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

Same formula

2-Methyl-2-butanethiol1679-09-0 2-Methyl-1-butanethiol1878-18-8 3-Methyl-2-butanethiol2084-18-6 2-Pentanethiol2084-19-7 Ethyl propyl sulfide4110-50-3 3-Methyl-1-butanethiol541-31-1 Butyl methyl sulfide628-29-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook