ISDA: 7I94

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B6X

IUPAC Name: (6S)-6-[(2S,4S)-4-bromothiolan-2-yl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2c(o1)C[C@@H]([C@@H]1CCCS1)CC2

InChI: InChI=1S/C12H16OS/c1-2-12(14-7-1)10-4-3-9-5-6-13-11(9)8-10/h5-6,10,12H,1-4,7-8H2/t10-,12-/m0/s1

InChI Key: VMLLJZPFKVTZQI-JQWIXIFHSA-N

Physiochemical Descriptor:

Formula: C13 H15 Br O3 S

Molecular weight: 331.225

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(6S)-6-[(2S,4S)-4-bromothiolan-2-yl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(6~{S})-6-(4-bromanylthiolan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	BrC1CC(SC1)C1CCc2c(coc2C1)C(=O)O
InChI	InChI	1.06	InChI=1S/C13H15BrO3S/c14-8-4-12(18-6-8)7-1-2-9-10(13(15)16)5-17-11(9)3-7/h5,7-8,12H,1-4,6H2,(H,15,16)/t7-,8-,12-/m0/s1
InChIKey	InChI	1.06	AQCVVWRYLVUGNR-UBJUHAIHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2C[C@H](CCc12)[C@@H]3C[C@H](Br)CS3
SMILES	CACTVS	3.385	OC(=O)c1coc2C[CH](CCc12)[CH]3C[CH](Br)CS3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c2c(o1)C[C@H](CC2)C3CC(CS3)Br)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c2c(o1)CC(CC2)C3CC(CS3)Br)C(=O)O