2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C10H16Br3NO2S — CID 140529342

IUPAC2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESO=S(=O)(C1CCC2CCCCC2N1)C(Br)(Br)Br
InChIInChI=1S/C10H16Br3NO2S/c11-10(12,13)17(15,16)9-6-5-7-3-1-2-4-8(7)14-9/h7-9,14H,1-6H2
InChIKeyBNUFTNMMOPIRHJ-UHFFFAOYSA-N
MW454.02 g/mol
LogP3.47
Rot. Bonds1

About 2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 140529342) has the molecular formula C10H16Br3NO2S and a molecular weight of 454.02 g/mol. Its IUPAC name is 2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID140529342
Molecular FormulaC10H16Br3NO2S
Molecular Weight454.02 g/mol
Exact Mass450.85
IUPAC Name2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESO=S(=O)(C1CCC2CCCCC2N1)C(Br)(Br)Br
InChIInChI=1S/C10H16Br3NO2S/c11-10(12,13)17(15,16)9-6-5-7-3-1-2-4-8(7)14-9/h7-9,14H,1-6H2
InChIKeyBNUFTNMMOPIRHJ-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of 2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 140529342) is 2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for 2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for 2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is O=S(=O)(C1CCC2CCCCC2N1)C(Br)(Br)Br.
What is the InChIKey of 2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is BNUFTNMMOPIRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br3NO2S/c11-10(12,13)17(15,16)9-6-5-7-3-1-2-4-8(7)14-9/h7-9,14H,1-6H2.
What are the key properties of 2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 454.02 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tribromomethylsulfonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 140529342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).