Structural Complex
Chemical ID: JYD
IUPAC Name: (2S)-2-sulfanylbutanedioic acid
Formal Charge: 0
Type: NON-POLYMER
Physiochemical Descriptor:
Formula: C4 H6 O4 S
Molecular weight: 150.153
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 4
Heavy Atoms: 9
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2S)-2-sulfanylbutanedioic acid
OpenEye OEToolkits 2.0.6 (2~{S})-2-sulfanylbutanedioic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C(C(=O)O)C(S)C(O)=O
InChI InChI 1.03 InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1
InChIKey InChI 1.03 NJRXVEJTAYWCQJ-REOHCLBHSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)C[C@H](S)C(O)=O
SMILES CACTVS 3.385 OC(=O)C[CH](S)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 C([C@@H](C(=O)O)S)C(=O)O
SMILES OpenEye OEToolkits 2.0.6 C(C(C(=O)O)S)C(=O)O
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL1741823
PubChem 3246154
ChEBI CHEBI:38720
SureChEMBL 2103664
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