2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene

C14H12N2O5S2 — CID 154507132

IUPAC2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
SMILESCSc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1SC
InChIInChI=1S/C14H12N2O5S2/c1-22-13-7-9(15(17)18)3-5-11(13)21-12-6-4-10(16(19)20)8-14(12)23-2/h3-8H,1-2H3
InChIKeyQOUPKYSNXLJBGS-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.74
Rot. Bonds6

About 2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene

2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene (PubChem CID 154507132) has the molecular formula C14H12N2O5S2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
PubChem CID154507132
Molecular FormulaC14H12N2O5S2
Molecular Weight352.39 g/mol
Exact Mass352.02
IUPAC Name2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
SMILESCSc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1SC
InChIInChI=1S/C14H12N2O5S2/c1-22-13-7-9(15(17)18)3-5-11(13)21-12-6-4-10(16(19)20)8-14(12)23-2/h3-8H,1-2H3
InChIKeyQOUPKYSNXLJBGS-UHFFFAOYSA-N
XLogP4.74
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.74
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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Related Compounds

2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836456
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
1-[3-fluoro-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 61038214
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
tert-butyl-[2-[2-[tert-butyl(dimethyl)silyl]-4-nitrophenoxy]-5-nitrophenyl]-dimethylsilane
CID 18942791
1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836520
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene?
The IUPAC name of 2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene (CID 154507132) is 2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene.
What is the SMILES notation for 2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene?
The canonical SMILES for 2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene is CSc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1SC.
What is the InChIKey of 2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene?
The InChIKey is QOUPKYSNXLJBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S2/c1-22-13-7-9(15(17)18)3-5-11(13)21-12-6-4-10(16(19)20)8-14(12)23-2/h3-8H,1-2H3.
What are the key properties of 2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene?
2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene has a molecular weight of 352.39 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene is sourced from PubChem (CID 154507132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).