1-methyl-6-(trioxidanylsulfanyl)indol-5-ol

C9H9NO4S — CID 134391776

IUPAC1-methyl-6-(trioxidanylsulfanyl)indol-5-ol
SMILESCn1ccc2cc(O)c(SOOO)cc21
InChIInChI=1S/C9H9NO4S/c1-10-3-2-6-4-8(11)9(5-7(6)10)15-14-13-12/h2-5,11-12H,1H3
InChIKeyCMSKBRVINHGPES-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.31
Rot. Bonds3

About 1-methyl-6-(trioxidanylsulfanyl)indol-5-ol

1-methyl-6-(trioxidanylsulfanyl)indol-5-ol (PubChem CID 134391776) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 1-methyl-6-(trioxidanylsulfanyl)indol-5-ol.

Molecular Properties

Compound Name1-methyl-6-(trioxidanylsulfanyl)indol-5-ol
PubChem CID134391776
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name1-methyl-6-(trioxidanylsulfanyl)indol-5-ol
SMILESCn1ccc2cc(O)c(SOOO)cc21
InChIInChI=1S/C9H9NO4S/c1-10-3-2-6-4-8(11)9(5-7(6)10)15-14-13-12/h2-5,11-12H,1H3
InChIKeyCMSKBRVINHGPES-UHFFFAOYSA-N
XLogP2.31
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(trioxidanylsulfanyl)indol-5-ol?
The IUPAC name of 1-methyl-6-(trioxidanylsulfanyl)indol-5-ol (CID 134391776) is 1-methyl-6-(trioxidanylsulfanyl)indol-5-ol.
What is the SMILES notation for 1-methyl-6-(trioxidanylsulfanyl)indol-5-ol?
The canonical SMILES for 1-methyl-6-(trioxidanylsulfanyl)indol-5-ol is Cn1ccc2cc(O)c(SOOO)cc21.
What is the InChIKey of 1-methyl-6-(trioxidanylsulfanyl)indol-5-ol?
The InChIKey is CMSKBRVINHGPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-10-3-2-6-4-8(11)9(5-7(6)10)15-14-13-12/h2-5,11-12H,1H3.
What are the key properties of 1-methyl-6-(trioxidanylsulfanyl)indol-5-ol?
1-methyl-6-(trioxidanylsulfanyl)indol-5-ol has a molecular weight of 227.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(trioxidanylsulfanyl)indol-5-ol is sourced from PubChem (CID 134391776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).