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COCONUT Compound

methanethiol

CNP0491451.0 · CH4S · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namemethanethiol
IUPAC Namemethanethiol
COCONUT IDCNP0491451.0
InChIKeyLSDPWZHWYPCBBB-UHFFFAOYSA-N
InChIInChI=1S/CH4S/c1-2/h2H,1H3
SMILESCS

Properties

Molecular FormulaCH4S
Molecular Weight48.11
Exact Mass48.00337
Log P (ALogP)0.55
TPSA0.00
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.38
NP-likeness-0.34

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassOrganosulfur compounds
Chemical ClassThiols
Chemical SubclassAlkylthiols

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT

References (12)

  1. 10.1007/S11306-016-1051-4
  2. 10.1016/0305-1978(92)90046-G
  3. 10.1016/j.chroma.2008.12.095
  4. 10.1016/j.talanta.2011.12.041
  5. 10.1021/JF00067A028
  6. 10.1021/JF00071A016
  7. 10.1021/JF60135A004
  8. 10.1021/JF60160A010
  9. 10.1038/NBT.2488
  10. 10.1038/nbt.2488
  11. 10.1080/10412905.1991.9697935
  12. 10.1089/ind.2013.0013

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.