ISDA: 4A6S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GS9

IUPAC Name: naphthalen-2-yl 1-thio-beta-D-galactopyranoside

Formal Charge: 0

Type: D-saccharide

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2cc(S[C@H]3CCCCO3)ccc2c1

InChI: InChI=1S/C15H16OS/c1-2-6-13-11-14(9-8-12(13)5-1)17-15-7-3-4-10-16-15/h1-2,5-6,8-9,11,15H,3-4,7,10H2/t15-/m0/s1

InChI Key: DMCIXVIFXWIPHL-HNNXBMFYSA-N

Physiochemical Descriptor:

Formula: C16 H18 O5 S

Molecular weight: 322.376

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	naphthalen-2-yl 1-thio-beta-D-galactopyranoside
OpenEye OEToolkits	1.9.2	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyl-oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S(c1ccc2c(c1)cccc2)C3OC(C(O)C(O)C3O)CO
InChI	InChI	1.03	InChI=1S/C16H18O5S/c17-8-12-13(18)14(19)15(20)16(21-12)22-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16+/m1/s1
InChIKey	InChI	1.03	UTPJJZURVZIAID-CWVYHPPDSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O
SMILES	CACTVS	3.385	OC[CH]1O[CH](Sc2ccc3ccccc3c2)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2cc(ccc2c1)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2cc(ccc2c1)SC3C(C(C(C(O3)CO)O)O)O

Chemical Database Mapping