Responsive image

Common name

[hydroxy(methylsulfanyl)-λ3-sulfanyl]methane

IUPAC name

[hydroxy(methylsulfanyl)-λ3-sulfanyl]methane

SMILES

C[S@@](SC)O

Common name

[hydroxy(methylsulfanyl)-λ3-sulfanyl]methane

IUPAC name

[hydroxy(methylsulfanyl)-λ3-sulfanyl]methane

SMILES

C[S@@](SC)O

INCHI

InChI=1S/C2H7OS2/c1-4-5(2)3/h3H,1-2H3

FORMULA

C2H7OS2

Responsive image

Common name

[hydroxy(methylsulfanyl)-λ3-sulfanyl]methane

IUPAC name

[hydroxy(methylsulfanyl)-λ3-sulfanyl]methane





Molecular weight

111.206

clogP

-1.003

clogS

-0.243

Frequency

0.0007





HBond Acceptor

1

HBond Donor

1

Total Polar
Surface Area

45.53

Number of Rings

0

Rotatable Bond

1

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
3m8u_ligand_3_520.mol2 3m8u 0.555556 -5.39 S(SC)C 4
3ioc_ligand_3_14.mol2 3ioc 0.555556 -5.36 CSSC 4
3iod_ligand_3_14.mol2 3iod 0.555556 -5.35 CSSC 4
4f0c_ligand_3_520.mol2 4f0c 0.555556 -5.32 S(SC)C 4
4zb8_ligand_3_520.mol2 4zb8 0.555556 -5.29 CSSC 4
3gx0_ligand_3_520.mol2 3gx0 0.555556 -5.26 CSSC 4
4zba_ligand_3_520.mol2 4zba 0.555556 -5.23 S(SC)C 4
4zb6_ligand_3_520.mol2 4zb6 0.555556 -5.21 CSSC 4
2i2c_ligand_3_25.mol2 2i2c 0.555556 -5.07 CSSC 4
160 , 17