3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene

C11H8BrF3NO2S2- — CID 66906919

IUPAC3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene
SMILESO=S([O-])N(CCC(F)(F)F)c1sc2ccccc2c1Br
InChIInChI=1S/C11H9BrF3NO2S2/c12-9-7-3-1-2-4-8(7)19-10(9)16(20(17)18)6-5-11(13,14)15/h1-4H,5-6H2,(H,17,18)/p-1
InChIKeyAJUDCDRJQWFXIM-UHFFFAOYSA-M
MW387.22 g/mol
LogP4.22
Rot. Bonds4

About 3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene

3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene (PubChem CID 66906919) has the molecular formula C11H8BrF3NO2S2- and a molecular weight of 387.22 g/mol. Its IUPAC name is 3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene
PubChem CID66906919
Molecular FormulaC11H8BrF3NO2S2-
Molecular Weight387.22 g/mol
Exact Mass385.91
IUPAC Name3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene
SMILESO=S([O-])N(CCC(F)(F)F)c1sc2ccccc2c1Br
InChIInChI=1S/C11H9BrF3NO2S2/c12-9-7-3-1-2-4-8(7)19-10(9)16(20(17)18)6-5-11(13,14)15/h1-4H,5-6H2,(H,17,18)/p-1
InChIKeyAJUDCDRJQWFXIM-UHFFFAOYSA-M
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene?
The IUPAC name of 3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene (CID 66906919) is 3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene?
The canonical SMILES for 3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene is O=S([O-])N(CCC(F)(F)F)c1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene?
The InChIKey is AJUDCDRJQWFXIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9BrF3NO2S2/c12-9-7-3-1-2-4-8(7)19-10(9)16(20(17)18)6-5-11(13,14)15/h1-4H,5-6H2,(H,17,18)/p-1.
What are the key properties of 3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene?
3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene has a molecular weight of 387.22 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[sulfinato(3,3,3-trifluoropropyl)amino]-1-benzothiophene is sourced from PubChem (CID 66906919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).