1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene

C14H12N2O6S — CID 3044230

IUPAC1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene
SMILESCOc1cc(Sc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H12N2O6S/c1-21-12-7-11(16(19)20)14(8-13(12)22-2)23-10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3
InChIKeyGRCWIGDDEHKWDD-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.67
Rot. Bonds6

About 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene

1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene (PubChem CID 3044230) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene
PubChem CID3044230
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene
SMILESCOc1cc(Sc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H12N2O6S/c1-21-12-7-11(16(19)20)14(8-13(12)22-2)23-10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3
InChIKeyGRCWIGDDEHKWDD-UHFFFAOYSA-N
XLogP3.67
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene (CID 3044230) is 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene is COc1cc(Sc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is GRCWIGDDEHKWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-21-12-7-11(16(19)20)14(8-13(12)22-2)23-10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3.
What are the key properties of 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene?
1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene has a molecular weight of 336.33 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 3044230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).