5-methoxy-1H-indole-2-thiol

C9H9NOS — CID 119094198

IUPAC5-methoxy-1H-indole-2-thiol
SMILESCOc1ccc2[nH]c(S)cc2c1
InChIInChI=1S/C9H9NOS/c1-11-7-2-3-8-6(4-7)5-9(12)10-8/h2-5,10,12H,1H3
InChIKeyVHXLJHVFWRDZLH-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.47
Rot. Bonds1

About 5-methoxy-1H-indole-2-thiol

5-methoxy-1H-indole-2-thiol (PubChem CID 119094198) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 5-methoxy-1H-indole-2-thiol.

Molecular Properties

Compound Name5-methoxy-1H-indole-2-thiol
PubChem CID119094198
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name5-methoxy-1H-indole-2-thiol
SMILESCOc1ccc2[nH]c(S)cc2c1
InChIInChI=1S/C9H9NOS/c1-11-7-2-3-8-6(4-7)5-9(12)10-8/h2-5,10,12H,1H3
InChIKeyVHXLJHVFWRDZLH-UHFFFAOYSA-N
XLogP2.47
TPSA25.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethenyl-5-methoxy-1H-indole
CID 11844226
3-amino-6-methoxy-1H-quinolin-2-one
CID 115018057
2-[(2R)-aziridin-2-yl]-5-methoxy-1H-indole
CID 55263506
2-(5-methoxy-1H-indol-2-yl)ethanamine
CID 11217728
5-methoxy-N-propan-2-yl-1H-indole-2-carboxamide
CID 110847836
5-methoxy-2-(1H-pyrazol-5-yl)-1H-indole
CID 135496116
2-cyclobutyl-5-methoxy-1H-indole
CID 84670139
5-methoxy-2-(1H-pyrrol-2-yl)-1H-indole
CID 66573117
3-(hydroxymethyl)-6-methoxy-1H-quinolin-2-one
CID 865120
2-(5-methoxy-1H-indol-2-yl)propan-1-amine
CID 82609174
2-(2-bromophenyl)-5-methoxy-1H-indole
CID 131887178
N,5-dimethoxy-N-methyl-1H-indole-2-carboxamide
CID 23003326

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1H-indole-2-thiol?
The IUPAC name of 5-methoxy-1H-indole-2-thiol (CID 119094198) is 5-methoxy-1H-indole-2-thiol.
What is the SMILES notation for 5-methoxy-1H-indole-2-thiol?
The canonical SMILES for 5-methoxy-1H-indole-2-thiol is COc1ccc2[nH]c(S)cc2c1.
What is the InChIKey of 5-methoxy-1H-indole-2-thiol?
The InChIKey is VHXLJHVFWRDZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-11-7-2-3-8-6(4-7)5-9(12)10-8/h2-5,10,12H,1H3.
What are the key properties of 5-methoxy-1H-indole-2-thiol?
5-methoxy-1H-indole-2-thiol has a molecular weight of 179.24 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1H-indole-2-thiol is sourced from PubChem (CID 119094198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).