1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene

C14H12N2O5S2 — CID 11110943

IUPAC1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
SMILESCOc1ccc(CSSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5S2/c1-21-12-5-2-10(3-6-12)9-22-23-14-7-4-11(15(17)18)8-13(14)16(19)20/h2-8H,9H2,1H3
InChIKeyHWHRGESZGZPOAO-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.45
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene

1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene (PubChem CID 11110943) has the molecular formula C14H12N2O5S2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
PubChem CID11110943
Molecular FormulaC14H12N2O5S2
Molecular Weight352.39 g/mol
Exact Mass352.02
IUPAC Name1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
SMILESCOc1ccc(CSSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5S2/c1-21-12-5-2-10(3-6-12)9-22-23-14-7-4-11(15(17)18)8-13(14)16(19)20/h2-8H,9H2,1H3
InChIKeyHWHRGESZGZPOAO-UHFFFAOYSA-N
XLogP4.45
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene
CID 67574968
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol
CID 165037710
5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63947377
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide
CID 71403885
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene?
The IUPAC name of 1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene (CID 11110943) is 1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene?
The canonical SMILES for 1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene is COc1ccc(CSSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene?
The InChIKey is HWHRGESZGZPOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S2/c1-21-12-5-2-10(3-6-12)9-22-23-14-7-4-11(15(17)18)8-13(14)16(19)20/h2-8H,9H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene?
1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene has a molecular weight of 352.39 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene is sourced from PubChem (CID 11110943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).