2-ethyl-6-methoxy-3H-isoindole-1-thione

C11H13NOS — CID 143510282

IUPAC2-ethyl-6-methoxy-3H-isoindole-1-thione
SMILESCCN1Cc2ccc(OC)cc2C1=S
InChIInChI=1S/C11H13NOS/c1-3-12-7-8-4-5-9(13-2)6-10(8)11(12)14/h4-6H,3,7H2,1-2H3
InChIKeyURWNLPZBCSAVIG-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.21
Rot. Bonds2

About 2-ethyl-6-methoxy-3H-isoindole-1-thione

2-ethyl-6-methoxy-3H-isoindole-1-thione (PubChem CID 143510282) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-ethyl-6-methoxy-3H-isoindole-1-thione.

Molecular Properties

Compound Name2-ethyl-6-methoxy-3H-isoindole-1-thione
PubChem CID143510282
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-ethyl-6-methoxy-3H-isoindole-1-thione
SMILESCCN1Cc2ccc(OC)cc2C1=S
InChIInChI=1S/C11H13NOS/c1-3-12-7-8-4-5-9(13-2)6-10(8)11(12)14/h4-6H,3,7H2,1-2H3
InChIKeyURWNLPZBCSAVIG-UHFFFAOYSA-N
XLogP2.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methoxy-3H-isoindole-1-thione?
The IUPAC name of 2-ethyl-6-methoxy-3H-isoindole-1-thione (CID 143510282) is 2-ethyl-6-methoxy-3H-isoindole-1-thione.
What is the SMILES notation for 2-ethyl-6-methoxy-3H-isoindole-1-thione?
The canonical SMILES for 2-ethyl-6-methoxy-3H-isoindole-1-thione is CCN1Cc2ccc(OC)cc2C1=S.
What is the InChIKey of 2-ethyl-6-methoxy-3H-isoindole-1-thione?
The InChIKey is URWNLPZBCSAVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-3-12-7-8-4-5-9(13-2)6-10(8)11(12)14/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-ethyl-6-methoxy-3H-isoindole-1-thione?
2-ethyl-6-methoxy-3H-isoindole-1-thione has a molecular weight of 207.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methoxy-3H-isoindole-1-thione is sourced from PubChem (CID 143510282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).