Electrostatic potential surface for M146
This anaesthetic has more than one structural configuration. An example low energy conformer is shown.
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Surface view shows the electrostatic potential of the conformer mapped onto the solvent excluded surface, based on a probe of radius 1.4Å. Regions of negative potential are shown in red, positive in blue.
 
Structure Details
Structural Formula CH3-(CH2)2-CH2SH
Molecular Formula C4H10S
Chemical Group Thiol
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M146
CAS Number 109-79-5
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 7721
PubChem (External Link) 8012
Chemicalize.org (External Link) CAS No 109-79-5
SMILES String C(CCS)C
Molecular Weight (g.mol-1) 90.1881
SynonymsButyl mercaptan, Mercaptobutane, Butan-1-thiol
In Vivo Activity Data
Immobility: MAC Rat (atm)0.00415 ± 0.00205 (n=15)Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Physical Properties
Saline / Gas Partition Coeff. at 37°C2.25 ± 0.21 (n=4)Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Olive Oil / Gas Partition Coeff. at 37°C760 ± 66 (n=4)Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Blood / Gas Partition Coeff. at 37°C3.38 ± 0.71 (n=16)Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Vapour Pressure at 20°C (atm)0.064Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Calculated Molecular Properties
van der Waals Volume 91 Å3 
van der Waals Surface Area 143 Å2 
Solvent Accessible Volume 378 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 275 Å2(based on a 1.4Å probe)
All values are mean ± SD, except data labelled with † which are mean ± SEM. Use of this web site assumes acceptance of our Copyright & Licence conditions.
Database Version: 1.09.9     Last Updated: 21st February 2014