6-methylsulfanyl-1H-indole-3-sulfinate

C9H8NO2S2- — CID 135201041

IUPAC6-methylsulfanyl-1H-indole-3-sulfinate
SMILESCSc1ccc2c(S(=O)[O-])c[nH]c2c1
InChIInChI=1S/C9H9NO2S2/c1-13-6-2-3-7-8(4-6)10-5-9(7)14(11)12/h2-5,10H,1H3,(H,11,12)/p-1
InChIKeySUTIDKWSRXRIOK-UHFFFAOYSA-M
MW226.30 g/mol
LogP2.13
Rot. Bonds2

About 6-methylsulfanyl-1H-indole-3-sulfinate

6-methylsulfanyl-1H-indole-3-sulfinate (PubChem CID 135201041) has the molecular formula C9H8NO2S2- and a molecular weight of 226.30 g/mol. Its IUPAC name is 6-methylsulfanyl-1H-indole-3-sulfinate.

Molecular Properties

Compound Name6-methylsulfanyl-1H-indole-3-sulfinate
PubChem CID135201041
Molecular FormulaC9H8NO2S2-
Molecular Weight226.30 g/mol
Exact Mass226.00
IUPAC Name6-methylsulfanyl-1H-indole-3-sulfinate
SMILESCSc1ccc2c(S(=O)[O-])c[nH]c2c1
InChIInChI=1S/C9H9NO2S2/c1-13-6-2-3-7-8(4-6)10-5-9(7)14(11)12/h2-5,10H,1H3,(H,11,12)/p-1
InChIKeySUTIDKWSRXRIOK-UHFFFAOYSA-M
XLogP2.13
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-1H-indole-3-sulfinate?
The IUPAC name of 6-methylsulfanyl-1H-indole-3-sulfinate (CID 135201041) is 6-methylsulfanyl-1H-indole-3-sulfinate.
What is the SMILES notation for 6-methylsulfanyl-1H-indole-3-sulfinate?
The canonical SMILES for 6-methylsulfanyl-1H-indole-3-sulfinate is CSc1ccc2c(S(=O)[O-])c[nH]c2c1.
What is the InChIKey of 6-methylsulfanyl-1H-indole-3-sulfinate?
The InChIKey is SUTIDKWSRXRIOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO2S2/c1-13-6-2-3-7-8(4-6)10-5-9(7)14(11)12/h2-5,10H,1H3,(H,11,12)/p-1.
What are the key properties of 6-methylsulfanyl-1H-indole-3-sulfinate?
6-methylsulfanyl-1H-indole-3-sulfinate has a molecular weight of 226.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-1H-indole-3-sulfinate is sourced from PubChem (CID 135201041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).