1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene

C16H16N2O8S — CID 633876

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(Sc2cc(OC)c(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16N2O8S/c1-23-11-5-9(17(19)20)15(7-13(11)25-3)27-16-8-14(26-4)12(24-2)6-10(16)18(21)22/h5-8H,1-4H3
InChIKeyOBWSLWHQWNTPNO-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.69
Rot. Bonds8

About 1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene

1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene (PubChem CID 633876) has the molecular formula C16H16N2O8S and a molecular weight of 396.38 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene
PubChem CID633876
Molecular FormulaC16H16N2O8S
Molecular Weight396.38 g/mol
Exact Mass396.06
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(Sc2cc(OC)c(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16N2O8S/c1-23-11-5-9(17(19)20)15(7-13(11)25-3)27-16-8-14(26-4)12(24-2)6-10(16)18(21)22/h5-8H,1-4H3
InChIKeyOBWSLWHQWNTPNO-UHFFFAOYSA-N
XLogP3.69
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene (CID 633876) is 1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene is COc1cc(Sc2cc(OC)c(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene?
The InChIKey is OBWSLWHQWNTPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O8S/c1-23-11-5-9(17(19)20)15(7-13(11)25-3)27-16-8-14(26-4)12(24-2)6-10(16)18(21)22/h5-8H,1-4H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene?
1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene has a molecular weight of 396.38 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene is sourced from PubChem (CID 633876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).