6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene

C18H13NO2S — CID 66585237

IUPAC6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene
SMILESO=[N+]([O-])c1ccccc1-c1cccc2c3c(sc12)C=CCC3
InChIInChI=1S/C18H13NO2S/c20-19(21)16-10-3-1-6-12(16)14-8-5-9-15-13-7-2-4-11-17(13)22-18(14)15/h1,3-6,8-11H,2,7H2
InChIKeyMSZLOQGOKCGOCX-UHFFFAOYSA-N
MW307.37 g/mol
LogP5.44
Rot. Bonds2

About 6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene

6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene (PubChem CID 66585237) has the molecular formula C18H13NO2S and a molecular weight of 307.37 g/mol. Its IUPAC name is 6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene.

Molecular Properties

Compound Name6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene
PubChem CID66585237
Molecular FormulaC18H13NO2S
Molecular Weight307.37 g/mol
Exact Mass307.07
IUPAC Name6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene
SMILESO=[N+]([O-])c1ccccc1-c1cccc2c3c(sc12)C=CCC3
InChIInChI=1S/C18H13NO2S/c20-19(21)16-10-3-1-6-12(16)14-8-5-9-15-13-7-2-4-11-17(13)22-18(14)15/h1,3-6,8-11H,2,7H2
InChIKeyMSZLOQGOKCGOCX-UHFFFAOYSA-N
XLogP5.44
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.37
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
6-(6-fluoranthen-2-ylnaphthalen-2-yl)-1,2-dihydrodibenzothiophene
CID 166954900
6-nitro-3,4-dihydrochrysene
CID 15509514
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
8,9-dihydrodibenzothiophene-3,4-diamine
CID 70651864
4-(5-bromo-2-nitrophenyl)dibenzothiophene
CID 67700465
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
CID 142289844
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
4-(2-nitrophenyl)benzo[c]phenanthrene
CID 154597914
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
2,5-dichloro-3-(2-nitrophenyl)thiophene
CID 125484560

Frequently Asked Questions

What is the IUPAC name of 6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene?
The IUPAC name of 6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene (CID 66585237) is 6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene.
What is the SMILES notation for 6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene?
The canonical SMILES for 6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene is O=[N+]([O-])c1ccccc1-c1cccc2c3c(sc12)C=CCC3.
What is the InChIKey of 6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene?
The InChIKey is MSZLOQGOKCGOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2S/c20-19(21)16-10-3-1-6-12(16)14-8-5-9-15-13-7-2-4-11-17(13)22-18(14)15/h1,3-6,8-11H,2,7H2.
What are the key properties of 6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene?
6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene has a molecular weight of 307.37 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene is sourced from PubChem (CID 66585237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).