2-methylsulfanyl-1-nitronaphthalene

C11H9NO2S — CID 13221798

IUPAC2-methylsulfanyl-1-nitronaphthalene
SMILESCSc1ccc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C11H9NO2S/c1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3
InChIKeyGYWRZGDCDJHJJA-UHFFFAOYSA-N
MW219.27 g/mol
LogP3.47
Rot. Bonds2

About 2-methylsulfanyl-1-nitronaphthalene

2-methylsulfanyl-1-nitronaphthalene (PubChem CID 13221798) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-methylsulfanyl-1-nitronaphthalene.

Molecular Properties

Compound Name2-methylsulfanyl-1-nitronaphthalene
PubChem CID13221798
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name2-methylsulfanyl-1-nitronaphthalene
SMILESCSc1ccc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C11H9NO2S/c1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3
InChIKeyGYWRZGDCDJHJJA-UHFFFAOYSA-N
XLogP3.47
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 53.47
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

N,N-dimethyl-1-nitronaphthalen-2-amine
CID 154584370
1-nitro-2-propylnaphthalene
CID 19077753
1-(1-nitronaphthalen-2-yl)ethanone
CID 167328369
N-methyl-1-(2-methylsulfanylnaphthalen-1-yl)methanimine oxide
CID 86253276
acetic acid;1-nitronaphthalen-2-amine
CID 22097140
1-chloro-2-methylsulfanylnaphthalene
CID 15311205
(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium
CID 71338092
2-(2-bromoethyl)-1-nitronaphthalene
CID 18370855
2-(1-nitronaphthalen-2-yl)ethanol
CID 121008268
1,2,3-trinitronaphthalene
CID 22719066
N-bromo-3-methylsulfanyl-2-nitroaniline
CID 174883313
2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene
CID 91806071

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-nitronaphthalene?
The IUPAC name of 2-methylsulfanyl-1-nitronaphthalene (CID 13221798) is 2-methylsulfanyl-1-nitronaphthalene.
What is the SMILES notation for 2-methylsulfanyl-1-nitronaphthalene?
The canonical SMILES for 2-methylsulfanyl-1-nitronaphthalene is CSc1ccc2ccccc2c1[N+](=O)[O-].
What is the InChIKey of 2-methylsulfanyl-1-nitronaphthalene?
The InChIKey is GYWRZGDCDJHJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3.
What are the key properties of 2-methylsulfanyl-1-nitronaphthalene?
2-methylsulfanyl-1-nitronaphthalene has a molecular weight of 219.27 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-nitronaphthalene is sourced from PubChem (CID 13221798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).