6-benzylsulfanyl-1-methylindole-2,3-dione

C16H13NO2S — CID 81309568

IUPAC6-benzylsulfanyl-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(SCc3ccccc3)cc21
InChIInChI=1S/C16H13NO2S/c1-17-14-9-12(7-8-13(14)15(18)16(17)19)20-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyXGHDSMTVVDRLSR-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.14
Rot. Bonds3

About 6-benzylsulfanyl-1-methylindole-2,3-dione

6-benzylsulfanyl-1-methylindole-2,3-dione (PubChem CID 81309568) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-methylindole-2,3-dione.

Molecular Properties

Compound Name6-benzylsulfanyl-1-methylindole-2,3-dione
PubChem CID81309568
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name6-benzylsulfanyl-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccc(SCc3ccccc3)cc21
InChIInChI=1S/C16H13NO2S/c1-17-14-9-12(7-8-13(14)15(18)16(17)19)20-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyXGHDSMTVVDRLSR-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-1-methylindole-2,3-dione?
The IUPAC name of 6-benzylsulfanyl-1-methylindole-2,3-dione (CID 81309568) is 6-benzylsulfanyl-1-methylindole-2,3-dione.
What is the SMILES notation for 6-benzylsulfanyl-1-methylindole-2,3-dione?
The canonical SMILES for 6-benzylsulfanyl-1-methylindole-2,3-dione is CN1C(=O)C(=O)c2ccc(SCc3ccccc3)cc21.
What is the InChIKey of 6-benzylsulfanyl-1-methylindole-2,3-dione?
The InChIKey is XGHDSMTVVDRLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-17-14-9-12(7-8-13(14)15(18)16(17)19)20-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 6-benzylsulfanyl-1-methylindole-2,3-dione?
6-benzylsulfanyl-1-methylindole-2,3-dione has a molecular weight of 283.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1-methylindole-2,3-dione is sourced from PubChem (CID 81309568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).