ISDA: 29TB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J4K

IUPAC Name: [3-(phenylmethylsulfanyl)phenyl] sulfamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CSc2ccccc2)cc1

InChI: InChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2

InChI Key: LKMCJXXOBRCATQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H13 N O3 S2

Molecular weight: 295.377

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[3-(phenylmethylsulfanyl)phenyl] sulfamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H13NO3S2/c14-19(15,16)17-12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,14,15,16)
InChIKey	InChI	1.06	XEOBIOSNSSWIJA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)Oc1cccc(SCc2ccccc2)c1
SMILES	CACTVS	3.385	N[S](=O)(=O)Oc1cccc(SCc2ccccc2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CSc2cccc(c2)OS(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CSc2cccc(c2)OS(=O)(=O)N