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

C10H5ClN2O4S2 — CID 2779520

IUPAC2-chloro-3,4-dinitro-5-phenylsulfanylthiophene
SMILESO=[N+]([O-])c1c(Cl)sc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H5ClN2O4S2/c11-9-7(12(14)15)8(13(16)17)10(19-9)18-6-4-2-1-3-5-6/h1-5H
InChIKeyUHMUUEOMSKRVMD-UHFFFAOYSA-N
MW316.75 g/mol
LogP4.37
Rot. Bonds4

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

2-chloro-3,4-dinitro-5-phenylsulfanylthiophene (PubChem CID 2779520) has the molecular formula C10H5ClN2O4S2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 2-chloro-3,4-dinitro-5-phenylsulfanylthiophene.

Molecular Properties

Compound Name2-chloro-3,4-dinitro-5-phenylsulfanylthiophene
PubChem CID2779520
Molecular FormulaC10H5ClN2O4S2
Molecular Weight316.75 g/mol
Exact Mass315.94
IUPAC Name2-chloro-3,4-dinitro-5-phenylsulfanylthiophene
SMILESO=[N+]([O-])c1c(Cl)sc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H5ClN2O4S2/c11-9-7(12(14)15)8(13(16)17)10(19-9)18-6-4-2-1-3-5-6/h1-5H
InChIKeyUHMUUEOMSKRVMD-UHFFFAOYSA-N
XLogP4.37
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 54.37
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-chloro-3,4-dinitro-5-phenylsulfanylthiophene?
The IUPAC name of 2-chloro-3,4-dinitro-5-phenylsulfanylthiophene (CID 2779520) is 2-chloro-3,4-dinitro-5-phenylsulfanylthiophene.
What is the SMILES notation for 2-chloro-3,4-dinitro-5-phenylsulfanylthiophene?
The canonical SMILES for 2-chloro-3,4-dinitro-5-phenylsulfanylthiophene is O=[N+]([O-])c1c(Cl)sc(Sc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-3,4-dinitro-5-phenylsulfanylthiophene?
The InChIKey is UHMUUEOMSKRVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2O4S2/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-chloro-3,4-dinitro-5-phenylsulfanylthiophene?
2-chloro-3,4-dinitro-5-phenylsulfanylthiophene has a molecular weight of 316.75 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-dinitro-5-phenylsulfanylthiophene is sourced from PubChem (CID 2779520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).