2-(2-nitronaphthalen-1-yl)thianthrene

C22H13NO2S2 — CID 145442067

IUPAC2-(2-nitronaphthalen-1-yl)thianthrene
SMILESO=[N+]([O-])c1ccc2ccccc2c1-c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C22H13NO2S2/c24-23(25)17-11-9-14-5-1-2-6-16(14)22(17)15-10-12-20-21(13-15)27-19-8-4-3-7-18(19)26-20/h1-13H
InChIKeyWFIFGNVUOHUERK-UHFFFAOYSA-N
MW387.49 g/mol
LogP7.03
Rot. Bonds2

About 2-(2-nitronaphthalen-1-yl)thianthrene

2-(2-nitronaphthalen-1-yl)thianthrene (PubChem CID 145442067) has the molecular formula C22H13NO2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-(2-nitronaphthalen-1-yl)thianthrene.

Molecular Properties

Compound Name2-(2-nitronaphthalen-1-yl)thianthrene
PubChem CID145442067
Molecular FormulaC22H13NO2S2
Molecular Weight387.49 g/mol
Exact Mass387.04
IUPAC Name2-(2-nitronaphthalen-1-yl)thianthrene
SMILESO=[N+]([O-])c1ccc2ccccc2c1-c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C22H13NO2S2/c24-23(25)17-11-9-14-5-1-2-6-16(14)22(17)15-10-12-20-21(13-15)27-19-8-4-3-7-18(19)26-20/h1-13H
InChIKeyWFIFGNVUOHUERK-UHFFFAOYSA-N
XLogP7.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 57.03
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

2-anthracen-9-ylthianthrene
CID 132527057
9-(6-nitronaphthalen-2-yl)anthracene
CID 174679539
chrysene;6-nitrochrysene
CID 161186476
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
5-fluoro-2-(2-nitronaphthalen-1-yl)benzaldehyde
CID 102106645
5-(2-chloronaphthalen-1-yl)-6-nitroquinoline
CID 143854531
methane;6-nitrochrysene
CID 87770303
1-methoxy-2-nitronaphthalene
CID 10899709
1-nitronaphthalene;hydrate
CID 174470741
4-nitrophenanthrene
CID 139058403
1,1'-biphenyl;1-nitronaphthalene
CID 174805071

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitronaphthalen-1-yl)thianthrene?
The IUPAC name of 2-(2-nitronaphthalen-1-yl)thianthrene (CID 145442067) is 2-(2-nitronaphthalen-1-yl)thianthrene.
What is the SMILES notation for 2-(2-nitronaphthalen-1-yl)thianthrene?
The canonical SMILES for 2-(2-nitronaphthalen-1-yl)thianthrene is O=[N+]([O-])c1ccc2ccccc2c1-c1ccc2c(c1)Sc1ccccc1S2.
What is the InChIKey of 2-(2-nitronaphthalen-1-yl)thianthrene?
The InChIKey is WFIFGNVUOHUERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO2S2/c24-23(25)17-11-9-14-5-1-2-6-16(14)22(17)15-10-12-20-21(13-15)27-19-8-4-3-7-18(19)26-20/h1-13H.
What are the key properties of 2-(2-nitronaphthalen-1-yl)thianthrene?
2-(2-nitronaphthalen-1-yl)thianthrene has a molecular weight of 387.49 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitronaphthalen-1-yl)thianthrene is sourced from PubChem (CID 145442067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).