ISDA: 28ZQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J1I

IUPAC Name: 2-[(2S)-1-phenylpropan-2-yl]sulfanylpyridine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCSc2ccccn2)cc1

InChI: InChI=1S/C13H13NS/c1-2-6-12(7-3-1)9-11-15-13-8-4-5-10-14-13/h1-8,10H,9,11H2

InChI Key: HJGDOSWJFWRUAG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H15 N O2 S

Molecular weight: 273.350

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(2~{S})-1-phenylpropan-2-yl]sulfanylpyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H15NO2S/c1-11(10-12-6-3-2-4-7-12)19-14-13(15(17)18)8-5-9-16-14/h2-9,11H,10H2,1H3,(H,17,18)/t11-/m0/s1
InChIKey	InChI	1.06	OAPPGWJVCYRIOO-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Cc1ccccc1)Sc2ncccc2C(O)=O
SMILES	CACTVS	3.385	C[CH](Cc1ccccc1)Sc2ncccc2C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](Cc1ccccc1)Sc2c(cccn2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(Cc1ccccc1)Sc2c(cccn2)C(=O)O