Responsive image

Common name

[hydroxy(sulfanyl)-λ3-sulfanyl]methane

IUPAC name

[hydroxy(sulfanyl)-λ3-sulfanyl]methane

SMILES

C[S@@](S)O

Common name

[hydroxy(sulfanyl)-λ3-sulfanyl]methane

IUPAC name

[hydroxy(sulfanyl)-λ3-sulfanyl]methane

SMILES

C[S@@](S)O

INCHI

InChI=1S/CH5OS2/c1-4(2)3/h2-3H,1H3

FORMULA

CH5OS2

Responsive image

Common name

[hydroxy(sulfanyl)-λ3-sulfanyl]methane

IUPAC name

[hydroxy(sulfanyl)-λ3-sulfanyl]methane





Molecular weight

97.180

clogP

-0.587

clogS

0.167

Frequency

0.0007





HBond Acceptor

1

HBond Donor

2

Total Polar
Surface Area

59.03

Number of Rings

0

Rotatable Bond

0

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01845 allicin Responsive image Insecticide Insecticide
FDBD03024 allicin Responsive image Fungicide Fungicide
2 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
1d7i_ligand_frag_0.mol2 1d7i 0.571429 -5.46 S(O)C 3
1cw2_ligand_1_1.mol2 1cw2 0.571429 -5.45 CSO 3
4j03_ligand_1_5.mol2 4j03 0.571429 -5.42 S(O)C 3
4j03_ligand_1_4.mol2 4j03 0.571429 -5.41 S(O)C 3
3dx2_ligand_frag_0.mol2 3dx2 0.571429 -5.34 OSC 3
6std_ligand_frag_4.mol2 6std 0.571429 -5.28 OSC 3
4unq_ligand_frag_0.mol2 4unq 0.571429 -5.13 CSO 3
2ewa_ligand_frag_0.mol2 2ewa 0.571429 -5.06 OSC 3
160 , 17