Structural Complex
Chemical ID: A1EWH
IUPAC Name: (3~{S})-pyrrolidine-3-thiol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CCNC1
InChI: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
InChI Key: RWRDLPDLKQPQOW-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C4 H9 N S
Molecular weight: 103.186
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 2
Rotatable Bonds: 1
Heavy Atoms: 6
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (3~{S})-pyrrolidine-3-thiol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C4H9NS/c6-4-1-2-5-3-4/h4-6H,1-3H2/t4-/m0/s1
InChIKey InChI 1.06 TZVFQFLWFZUIQS-BYPYZUCNSA-N
SMILES_CANONICAL CACTVS 3.385 S[C@H]1CCNC1
SMILES CACTVS 3.385 S[CH]1CCNC1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C1CNC[C@H]1S
SMILES OpenEye OEToolkits 2.0.7 C1CNCC1S
Chemical Database Mapping
Database Reference ID
PubChem 54342325
SureChEMBL 6624662
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