1,3-dinitro-5-(phenylsulfanylmethyl)benzene

C13H10N2O4S — CID 90683249

IUPAC1,3-dinitro-5-(phenylsulfanylmethyl)benzene
SMILESO=[N+]([O-])c1cc(CSc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O4S/c16-14(17)11-6-10(7-12(8-11)15(18)19)9-20-13-4-2-1-3-5-13/h1-8H,9H2
InChIKeyPGZAZNMJJYGTAS-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.80
Rot. Bonds5

About 1,3-dinitro-5-(phenylsulfanylmethyl)benzene

1,3-dinitro-5-(phenylsulfanylmethyl)benzene (PubChem CID 90683249) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 1,3-dinitro-5-(phenylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1,3-dinitro-5-(phenylsulfanylmethyl)benzene
PubChem CID90683249
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name1,3-dinitro-5-(phenylsulfanylmethyl)benzene
SMILESO=[N+]([O-])c1cc(CSc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O4S/c16-14(17)11-6-10(7-12(8-11)15(18)19)9-20-13-4-2-1-3-5-13/h1-8H,9H2
InChIKeyPGZAZNMJJYGTAS-UHFFFAOYSA-N
XLogP3.80
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3-dinitro-5-(phenylsulfanylmethyl)benzene?
The IUPAC name of 1,3-dinitro-5-(phenylsulfanylmethyl)benzene (CID 90683249) is 1,3-dinitro-5-(phenylsulfanylmethyl)benzene.
What is the SMILES notation for 1,3-dinitro-5-(phenylsulfanylmethyl)benzene?
The canonical SMILES for 1,3-dinitro-5-(phenylsulfanylmethyl)benzene is O=[N+]([O-])c1cc(CSc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitro-5-(phenylsulfanylmethyl)benzene?
The InChIKey is PGZAZNMJJYGTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c16-14(17)11-6-10(7-12(8-11)15(18)19)9-20-13-4-2-1-3-5-13/h1-8H,9H2.
What are the key properties of 1,3-dinitro-5-(phenylsulfanylmethyl)benzene?
1,3-dinitro-5-(phenylsulfanylmethyl)benzene has a molecular weight of 290.30 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitro-5-(phenylsulfanylmethyl)benzene is sourced from PubChem (CID 90683249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).