1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid

C13H11NO3S2 — CID 23391520

IUPAC1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid
SMILESCCN1C(=S)c2cccc3c(S(=O)(=O)O)ccc1c23
InChIInChI=1S/C13H11NO3S2/c1-2-14-10-6-7-11(19(15,16)17)8-4-3-5-9(12(8)10)13(14)18/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyUYESEBLQZYPDEO-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.60
Rot. Bonds2

About 1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid

1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid (PubChem CID 23391520) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid.

Molecular Properties

Compound Name1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid
PubChem CID23391520
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Name1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid
SMILESCCN1C(=S)c2cccc3c(S(=O)(=O)O)ccc1c23
InChIInChI=1S/C13H11NO3S2/c1-2-14-10-6-7-11(19(15,16)17)8-4-3-5-9(12(8)10)13(14)18/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyUYESEBLQZYPDEO-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid?
The IUPAC name of 1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid (CID 23391520) is 1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid.
What is the SMILES notation for 1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid?
The canonical SMILES for 1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid is CCN1C(=S)c2cccc3c(S(=O)(=O)O)ccc1c23.
What is the InChIKey of 1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid?
The InChIKey is UYESEBLQZYPDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S2/c1-2-14-10-6-7-11(19(15,16)17)8-4-3-5-9(12(8)10)13(14)18/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of 1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid?
1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid has a molecular weight of 293.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid is sourced from PubChem (CID 23391520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).