4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole

C10H8Br3NOS2 — CID 11178706

IUPAC4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole
SMILESCSc1c(S(C)=O)[nH]c2cc(Br)c(Br)c(Br)c12
InChIInChI=1S/C10H8Br3NOS2/c1-16-9-6-5(14-10(9)17(2)15)3-4(11)7(12)8(6)13/h3,14H,1-2H3
InChIKeyLLQFIYRWIPLTTL-UHFFFAOYSA-N
MW462.03 g/mol
LogP4.91
Rot. Bonds2

About 4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole

4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole (PubChem CID 11178706) has the molecular formula C10H8Br3NOS2 and a molecular weight of 462.03 g/mol. Its IUPAC name is 4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole.

Molecular Properties

Compound Name4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole
PubChem CID11178706
Molecular FormulaC10H8Br3NOS2
Molecular Weight462.03 g/mol
Exact Mass458.76
IUPAC Name4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole
SMILESCSc1c(S(C)=O)[nH]c2cc(Br)c(Br)c(Br)c12
InChIInChI=1S/C10H8Br3NOS2/c1-16-9-6-5(14-10(9)17(2)15)3-4(11)7(12)8(6)13/h3,14H,1-2H3
InChIKeyLLQFIYRWIPLTTL-UHFFFAOYSA-N
XLogP4.91
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.03
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole?
The IUPAC name of 4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole (CID 11178706) is 4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole.
What is the SMILES notation for 4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole?
The canonical SMILES for 4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole is CSc1c(S(C)=O)[nH]c2cc(Br)c(Br)c(Br)c12.
What is the InChIKey of 4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole?
The InChIKey is LLQFIYRWIPLTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br3NOS2/c1-16-9-6-5(14-10(9)17(2)15)3-4(11)7(12)8(6)13/h3,14H,1-2H3.
What are the key properties of 4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole?
4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole has a molecular weight of 462.03 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tribromo-3-methylsulfanyl-2-methylsulfinyl-1H-indole is sourced from PubChem (CID 11178706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).