5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one

C17H11NOS2 — CID 21393376

IUPAC5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c(SSc4ccccc4)ccc1c23
InChIInChI=1S/C17H11NOS2/c19-17-13-9-10-15(21-20-11-5-2-1-3-6-11)12-7-4-8-14(18-17)16(12)13/h1-10H,(H,18,19)
InChIKeyXHKKVKGZCVUSIX-UHFFFAOYSA-N
MW309.42 g/mol
LogP5.20
Rot. Bonds3

About 5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one

5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one (PubChem CID 21393376) has the molecular formula C17H11NOS2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one
PubChem CID21393376
Molecular FormulaC17H11NOS2
Molecular Weight309.42 g/mol
Exact Mass309.03
IUPAC Name5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c(SSc4ccccc4)ccc1c23
InChIInChI=1S/C17H11NOS2/c19-17-13-9-10-15(21-20-11-5-2-1-3-6-11)12-7-4-8-14(18-17)16(12)13/h1-10H,(H,18,19)
InChIKeyXHKKVKGZCVUSIX-UHFFFAOYSA-N
XLogP5.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.42
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one?
The IUPAC name of 5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one (CID 21393376) is 5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one?
The canonical SMILES for 5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one is O=C1Nc2cccc3c(SSc4ccccc4)ccc1c23.
What is the InChIKey of 5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one?
The InChIKey is XHKKVKGZCVUSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NOS2/c19-17-13-9-10-15(21-20-11-5-2-1-3-6-11)12-7-4-8-14(18-17)16(12)13/h1-10H,(H,18,19).
What are the key properties of 5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one?
5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one has a molecular weight of 309.42 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenyldisulfanyl)-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 21393376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).