5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene

C9H8BrNO2S2 — CID 68984698

IUPAC5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
SMILESO=S(O)NCc1csc2ccc(Br)cc12
InChIInChI=1S/C9H8BrNO2S2/c10-7-1-2-9-8(3-7)6(5-14-9)4-11-15(12)13/h1-3,5,11H,4H2,(H,12,13)
InChIKeyZNVAFHVOKQCHGR-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.89
Rot. Bonds3

About 5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene

5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene (PubChem CID 68984698) has the molecular formula C9H8BrNO2S2 and a molecular weight of 306.21 g/mol. Its IUPAC name is 5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
PubChem CID68984698
Molecular FormulaC9H8BrNO2S2
Molecular Weight306.21 g/mol
Exact Mass304.92
IUPAC Name5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
SMILESO=S(O)NCc1csc2ccc(Br)cc12
InChIInChI=1S/C9H8BrNO2S2/c10-7-1-2-9-8(3-7)6(5-14-9)4-11-15(12)13/h1-3,5,11H,4H2,(H,12,13)
InChIKeyZNVAFHVOKQCHGR-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-ethyl-1-benzothiophene
CID 11708535
5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene
CID 68982831
(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium
CID 6947090
5-bromo-3-prop-2-enyl-1-benzothiophene
CID 154710400
3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117120735
2-(5-bromo-1-benzothiophen-3-yl)-N-naphthalen-2-ylacetamide
CID 90844313
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 11725534
(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium
CID 6947550
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2-methylpropan-2-amine
CID 81049656
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine
CID 81048729
(5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium
CID 6947057
N-(5-bromo-1-benzothiophen-3-yl)acetamide
CID 615287

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene?
The IUPAC name of 5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene (CID 68984698) is 5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene.
What is the SMILES notation for 5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene?
The canonical SMILES for 5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene is O=S(O)NCc1csc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene?
The InChIKey is ZNVAFHVOKQCHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2S2/c10-7-1-2-9-8(3-7)6(5-14-9)4-11-15(12)13/h1-3,5,11H,4H2,(H,12,13).
What are the key properties of 5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene?
5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene has a molecular weight of 306.21 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene is sourced from PubChem (CID 68984698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).