1-(benzylsulfanylmethyl)-3,5-dinitrobenzene

C14H12N2O4S — CID 90683247

IUPAC1-(benzylsulfanylmethyl)-3,5-dinitrobenzene
SMILESO=[N+]([O-])c1cc(CSCc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4S/c17-15(18)13-6-12(7-14(8-13)16(19)20)10-21-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyOQRPGNXNITZQHA-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.94
Rot. Bonds6

About 1-(benzylsulfanylmethyl)-3,5-dinitrobenzene

1-(benzylsulfanylmethyl)-3,5-dinitrobenzene (PubChem CID 90683247) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-(benzylsulfanylmethyl)-3,5-dinitrobenzene.

Molecular Properties

Compound Name1-(benzylsulfanylmethyl)-3,5-dinitrobenzene
PubChem CID90683247
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name1-(benzylsulfanylmethyl)-3,5-dinitrobenzene
SMILESO=[N+]([O-])c1cc(CSCc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4S/c17-15(18)13-6-12(7-14(8-13)16(19)20)10-21-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyOQRPGNXNITZQHA-UHFFFAOYSA-N
XLogP3.94
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.94
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-(benzylsulfanylmethyl)-3,5-dinitrobenzene?
The IUPAC name of 1-(benzylsulfanylmethyl)-3,5-dinitrobenzene (CID 90683247) is 1-(benzylsulfanylmethyl)-3,5-dinitrobenzene.
What is the SMILES notation for 1-(benzylsulfanylmethyl)-3,5-dinitrobenzene?
The canonical SMILES for 1-(benzylsulfanylmethyl)-3,5-dinitrobenzene is O=[N+]([O-])c1cc(CSCc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(benzylsulfanylmethyl)-3,5-dinitrobenzene?
The InChIKey is OQRPGNXNITZQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-15(18)13-6-12(7-14(8-13)16(19)20)10-21-9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 1-(benzylsulfanylmethyl)-3,5-dinitrobenzene?
1-(benzylsulfanylmethyl)-3,5-dinitrobenzene has a molecular weight of 304.33 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylsulfanylmethyl)-3,5-dinitrobenzene is sourced from PubChem (CID 90683247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).