1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene

C16H10BrNO2S — CID 168807360

IUPAC1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene
SMILESO=[N+]([O-])c1ccccc1Sc1ccc2cccc(Br)c2c1
InChIInChI=1S/C16H10BrNO2S/c17-14-5-3-4-11-8-9-12(10-13(11)14)21-16-7-2-1-6-15(16)18(19)20/h1-10H
InChIKeyCAAJJBLFAGXHME-UHFFFAOYSA-N
MW360.23 g/mol
LogP5.66
Rot. Bonds3

About 1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene

1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene (PubChem CID 168807360) has the molecular formula C16H10BrNO2S and a molecular weight of 360.23 g/mol. Its IUPAC name is 1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene.

Molecular Properties

Compound Name1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene
PubChem CID168807360
Molecular FormulaC16H10BrNO2S
Molecular Weight360.23 g/mol
Exact Mass358.96
IUPAC Name1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene
SMILESO=[N+]([O-])c1ccccc1Sc1ccc2cccc(Br)c2c1
InChIInChI=1S/C16H10BrNO2S/c17-14-5-3-4-11-8-9-12(10-13(11)14)21-16-7-2-1-6-15(16)18(19)20/h1-10H
InChIKeyCAAJJBLFAGXHME-UHFFFAOYSA-N
XLogP5.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.23
LogP ≤ 55.66
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-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472
5-(2-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501609
1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
CID 91880583
1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene
CID 91875663
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
1-bromo-2-nitrobenzene
CID 158366116
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
1-nitronaphthalene;hydrate
CID 174470741
4-nitrophenanthrene
CID 139058403
(1S)-1-[3-bromo-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370338
1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63813423
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193

Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene?
The IUPAC name of 1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene (CID 168807360) is 1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene.
What is the SMILES notation for 1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene?
The canonical SMILES for 1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene is O=[N+]([O-])c1ccccc1Sc1ccc2cccc(Br)c2c1.
What is the InChIKey of 1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene?
The InChIKey is CAAJJBLFAGXHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO2S/c17-14-5-3-4-11-8-9-12(10-13(11)14)21-16-7-2-1-6-15(16)18(19)20/h1-10H.
What are the key properties of 1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene?
1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene has a molecular weight of 360.23 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene is sourced from PubChem (CID 168807360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).