2-bromo-3,4-dinitro-5-phenylsulfanylthiophene

C10H5BrN2O4S2 — CID 134104594

IUPAC2-bromo-3,4-dinitro-5-phenylsulfanylthiophene
SMILESO=[N+]([O-])c1c(Br)sc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H5BrN2O4S2/c11-9-7(12(14)15)8(13(16)17)10(19-9)18-6-4-2-1-3-5-6/h1-5H
InChIKeyVHKFCSUTPJNRNS-UHFFFAOYSA-N
MW361.20 g/mol
LogP4.48
Rot. Bonds4

About 2-bromo-3,4-dinitro-5-phenylsulfanylthiophene

2-bromo-3,4-dinitro-5-phenylsulfanylthiophene (PubChem CID 134104594) has the molecular formula C10H5BrN2O4S2 and a molecular weight of 361.20 g/mol. Its IUPAC name is 2-bromo-3,4-dinitro-5-phenylsulfanylthiophene.

Molecular Properties

Compound Name2-bromo-3,4-dinitro-5-phenylsulfanylthiophene
PubChem CID134104594
Molecular FormulaC10H5BrN2O4S2
Molecular Weight361.20 g/mol
Exact Mass359.89
IUPAC Name2-bromo-3,4-dinitro-5-phenylsulfanylthiophene
SMILESO=[N+]([O-])c1c(Br)sc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H5BrN2O4S2/c11-9-7(12(14)15)8(13(16)17)10(19-9)18-6-4-2-1-3-5-6/h1-5H
InChIKeyVHKFCSUTPJNRNS-UHFFFAOYSA-N
XLogP4.48
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4-dinitro-5-phenylsulfanylthiophene?
The IUPAC name of 2-bromo-3,4-dinitro-5-phenylsulfanylthiophene (CID 134104594) is 2-bromo-3,4-dinitro-5-phenylsulfanylthiophene.
What is the SMILES notation for 2-bromo-3,4-dinitro-5-phenylsulfanylthiophene?
The canonical SMILES for 2-bromo-3,4-dinitro-5-phenylsulfanylthiophene is O=[N+]([O-])c1c(Br)sc(Sc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-3,4-dinitro-5-phenylsulfanylthiophene?
The InChIKey is VHKFCSUTPJNRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2O4S2/c11-9-7(12(14)15)8(13(16)17)10(19-9)18-6-4-2-1-3-5-6/h1-5H.
What are the key properties of 2-bromo-3,4-dinitro-5-phenylsulfanylthiophene?
2-bromo-3,4-dinitro-5-phenylsulfanylthiophene has a molecular weight of 361.20 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-dinitro-5-phenylsulfanylthiophene is sourced from PubChem (CID 134104594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).