2,3-dibromo-5-isocyano-4-methylthiophene

C6H3Br2NS — CID 20672228

IUPAC2,3-dibromo-5-isocyano-4-methylthiophene
SMILES[C-]#[N+]c1sc(Br)c(Br)c1C
InChIInChI=1S/C6H3Br2NS/c1-3-4(7)5(8)10-6(3)9-2/h1H3
InChIKeyNLAMEHWXTZWARX-UHFFFAOYSA-N
MW280.97 g/mol
LogP4.13
Rot. Bonds

About 2,3-dibromo-5-isocyano-4-methylthiophene

2,3-dibromo-5-isocyano-4-methylthiophene (PubChem CID 20672228) has the molecular formula C6H3Br2NS and a molecular weight of 280.97 g/mol. Its IUPAC name is 2,3-dibromo-5-isocyano-4-methylthiophene.

Molecular Properties

Compound Name2,3-dibromo-5-isocyano-4-methylthiophene
PubChem CID20672228
Molecular FormulaC6H3Br2NS
Molecular Weight280.97 g/mol
Exact Mass278.84
IUPAC Name2,3-dibromo-5-isocyano-4-methylthiophene
SMILES[C-]#[N+]c1sc(Br)c(Br)c1C
InChIInChI=1S/C6H3Br2NS/c1-3-4(7)5(8)10-6(3)9-2/h1H3
InChIKeyNLAMEHWXTZWARX-UHFFFAOYSA-N
XLogP4.13
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.97
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-isocyano-4-methylthiophene?
The IUPAC name of 2,3-dibromo-5-isocyano-4-methylthiophene (CID 20672228) is 2,3-dibromo-5-isocyano-4-methylthiophene.
What is the SMILES notation for 2,3-dibromo-5-isocyano-4-methylthiophene?
The canonical SMILES for 2,3-dibromo-5-isocyano-4-methylthiophene is [C-]#[N+]c1sc(Br)c(Br)c1C.
What is the InChIKey of 2,3-dibromo-5-isocyano-4-methylthiophene?
The InChIKey is NLAMEHWXTZWARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br2NS/c1-3-4(7)5(8)10-6(3)9-2/h1H3.
What are the key properties of 2,3-dibromo-5-isocyano-4-methylthiophene?
2,3-dibromo-5-isocyano-4-methylthiophene has a molecular weight of 280.97 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-isocyano-4-methylthiophene is sourced from PubChem (CID 20672228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).