Electrostatic potential surface for M148
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)4-CH2SH
Molecular Formula C6H14S
Chemical Group Thiol
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M148
CAS Number 111-31-9
ChEMBL (External Link) CHEMBL153339
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 7815
PubChem (External Link) 8106
Chemicalize.org (External Link) CAS No 111-31-9
SMILES String C(CCS)CCC
Molecular Weight (g.mol-1) 118.241
SynonymsHexyl mercaptan, Hexan-1-thiol
In Vivo Activity Data
Immobility: MAC Rat (atm)0.000584 ± 0.000063 (n=11)Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.63 ± 0.29 (n=6)Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Olive Oil / Gas Partition Coeff. at 37°C6570 ± 450 (n=4)Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Blood / Gas Partition Coeff. at 37°C4.05 ± 1.49 (n=11)Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Vapour Pressure at 20°C (atm)0.0057Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Calculated Molecular Properties
van der Waals Volume 125 Å3 
van der Waals Surface Area 193 Å2 
Solvent Accessible Volume 481 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 336 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