9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione

C24H17NO2S3 — CID 50936650

IUPAC9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione
SMILESCc1ccc(S(=O)(=O)n2c3ccccc3c3cc(=S)sc(-c4ccccc4)c32)cc1
InChIInChI=1S/C24H17NO2S3/c1-16-11-13-18(14-12-16)30(26,27)25-21-10-6-5-9-19(21)20-15-22(28)29-24(23(20)25)17-7-3-2-4-8-17/h2-15H,1H3
InChIKeyUCKANQMQWPBOMT-UHFFFAOYSA-N
MW447.61 g/mol
LogP6.80
Rot. Bonds3

About 9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione

9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione (PubChem CID 50936650) has the molecular formula C24H17NO2S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione.

Molecular Properties

Compound Name9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione
PubChem CID50936650
Molecular FormulaC24H17NO2S3
Molecular Weight447.61 g/mol
Exact Mass447.04
IUPAC Name9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione
SMILESCc1ccc(S(=O)(=O)n2c3ccccc3c3cc(=S)sc(-c4ccccc4)c32)cc1
InChIInChI=1S/C24H17NO2S3/c1-16-11-13-18(14-12-16)30(26,27)25-21-10-6-5-9-19(21)20-15-22(28)29-24(23(20)25)17-7-3-2-4-8-17/h2-15H,1H3
InChIKeyUCKANQMQWPBOMT-UHFFFAOYSA-N
XLogP6.80
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione?
The IUPAC name of 9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione (CID 50936650) is 9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione.
What is the SMILES notation for 9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione?
The canonical SMILES for 9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione is Cc1ccc(S(=O)(=O)n2c3ccccc3c3cc(=S)sc(-c4ccccc4)c32)cc1.
What is the InChIKey of 9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione?
The InChIKey is UCKANQMQWPBOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2S3/c1-16-11-13-18(14-12-16)30(26,27)25-21-10-6-5-9-19(21)20-15-22(28)29-24(23(20)25)17-7-3-2-4-8-17/h2-15H,1H3.
What are the key properties of 9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione?
9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione has a molecular weight of 447.61 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione is sourced from PubChem (CID 50936650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).