1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene

C13H11NO3S — CID 824907

IUPAC1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene
SMILESCOc1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO3S/c1-17-11-7-3-5-9-13(11)18-12-8-4-2-6-10(12)14(15)16/h2-9H,1H3
InChIKeyIDWYLXNVYMDRNG-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.75
Rot. Bonds4

About 1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene

1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene (PubChem CID 824907) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene
PubChem CID824907
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene
SMILESCOc1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO3S/c1-17-11-7-3-5-9-13(11)18-12-8-4-2-6-10(12)14(15)16/h2-9H,1H3
InChIKeyIDWYLXNVYMDRNG-UHFFFAOYSA-N
XLogP3.75
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Thiocyanic acid, 4-methoxy-2-nitrophenyl ester
CID 93325
Disulfide, bis(4-methoxy-2-nitrophenyl)
CID 84395
Benzene, 1-[(4-methoxyphenyl)sulfonyl]-2-nitro-
CID 361292
2-Nitrophenyl 4-methoxyphenyl sulfide
CID 361291
2-Aminophenyl 4-methoxyphenyl sulfide
CID 361295
ST50181671
CID 721337
1-Methoxy-4-((4-nitrophenyl)sulfonyl)benzene
CID 12480670
4-(4-Methoxy-phenylsulfanyl)-nitrobenzene
CID 12692632
1-[(2-Methoxyphenyl)sulfonyl]-2-nitrobenzene
CID 824906
2-Methoxy-4-[(2-nitrophenyl)thio]aniline
CID 877482
Nitrophenoxathiin
CID 5252552
2-(4-Methoxyphenyl)sulfanylaniline;hydrochloride
CID 361294

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene (CID 824907) is 1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene is COc1ccccc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene?
The InChIKey is IDWYLXNVYMDRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-17-11-7-3-5-9-13(11)18-12-8-4-2-6-10(12)14(15)16/h2-9H,1H3.
What are the key properties of 1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene?
1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene has a molecular weight of 261.30 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 824907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).