Structural Complex
Chemical ID: A1ATB
IUPAC Name: (propan-2-yl)benzene
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccccc1
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C9 H12
Molecular weight: 120.192
Hydrogen Bond Acceptor: 0
Hydrogen Bond Donor: 0
Rotatable Bonds: 3
Heavy Atoms: 9
Systematic name
Program Version Descriptor
ACDLabs 12.01 (propan-2-yl)benzene
OpenEye OEToolkits 2.0.7 propan-2-ylbenzene
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 CC(C)c1ccccc1
InChI InChI 1.06 InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey InChI 1.06 RWGFKTVRMDUZSP-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)c1ccccc1
SMILES CACTVS 3.385 CC(C)c1ccccc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)c1ccccc1
SMILES OpenEye OEToolkits 2.0.7 CC(C)c1ccccc1
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL1398949
PubChem 7406
ChEBI CHEBI:34656
SureChEMBL 11254813,18546123,6568
HMDB HMDB0034029
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