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

C14H13NO4S — CID 2804222

IUPAC1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene
SMILESCOc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13NO4S/c1-18-11-5-8-13(19-2)14(9-11)20-12-6-3-10(4-7-12)15(16)17/h3-9H,1-2H3
InChIKeyLGMROXXYFKPJKM-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.76
Rot. Bonds5

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

1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene (PubChem CID 2804222) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene
PubChem CID2804222
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene
SMILESCOc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H13NO4S/c1-18-11-5-8-13(19-2)14(9-11)20-12-6-3-10(4-7-12)15(16)17/h3-9H,1-2H3
InChIKeyLGMROXXYFKPJKM-UHFFFAOYSA-N
XLogP3.76
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.76
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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Related Compounds

Benzene, 1-[(4-methoxyphenyl)sulfonyl]-2-nitro-
CID 361292
2-Nitrophenyl 4-methoxyphenyl sulfide
CID 361291
2-(4-Nitrophenyl)sulfanylbenzene-1,4-diol
CID 125483637
Benzene, 1-(2-chloro-4-nitrophenylsulfonyl)-2,5-dimethoxy-
CID 632099
1-Methoxy-4-((4-nitrophenyl)sulfonyl)benzene
CID 12480670
4-(4-Methoxy-phenylsulfanyl)-nitrobenzene
CID 12692632
2-Methoxy-4-(methylsulfanyl)-1-nitrobenzene
CID 86688022
1-[(2-Methoxyphenyl)sulfonyl]-2-nitrobenzene
CID 824906
2-Methoxy-4-(2-nitrophenyl)sulfanylaniline
CID 877482
1-(2,5-Dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene
CID 2804217
O-(4-nitrophenyl) (4-nitrophenyl)sulfanylmethanethioate
CID 85773650
4-(2-Methoxyphenyl)sulfanylaniline
CID 61296724

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene (CID 2804222) is 1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene is COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is LGMROXXYFKPJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-18-11-5-8-13(19-2)14(9-11)20-12-6-3-10(4-7-12)15(16)17/h3-9H,1-2H3.
What are the key properties of 1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene?
1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene has a molecular weight of 291.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-2-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 2804222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).