O-(2-nitronaphthalen-1-yl) ethanethioate

C12H9NO3S — CID 57090409

IUPACO-(2-nitronaphthalen-1-yl) ethanethioate
SMILESCC(=S)Oc1c([N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C12H9NO3S/c1-8(17)16-12-10-5-3-2-4-9(10)6-7-11(12)13(14)15/h2-7H,1H3
InChIKeyQTAUDTAEFHJWEP-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.47
Rot. Bonds2

About O-(2-nitronaphthalen-1-yl) ethanethioate

O-(2-nitronaphthalen-1-yl) ethanethioate (PubChem CID 57090409) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is O-(2-nitronaphthalen-1-yl) ethanethioate.

Molecular Properties

Compound NameO-(2-nitronaphthalen-1-yl) ethanethioate
PubChem CID57090409
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC NameO-(2-nitronaphthalen-1-yl) ethanethioate
SMILESCC(=S)Oc1c([N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C12H9NO3S/c1-8(17)16-12-10-5-3-2-4-9(10)6-7-11(12)13(14)15/h2-7H,1H3
InChIKeyQTAUDTAEFHJWEP-UHFFFAOYSA-N
XLogP3.47
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.47
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-2-nitronaphthalene
CID 10899709
1-ethoxy-2-nitronaphthalene
CID 15811705
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886
1-nitronaphthalene;hydrate
CID 174470741
(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate
CID 87755782
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341
1-(1-nitronaphthalen-2-yl)ethanone
CID 167328369
2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid
CID 70217012
formonitrile;1-nitronaphthalene
CID 174387830
zinc;2-methylprop-2-enoate;2-nitronaphthalene-1-carboxylate
CID 22987460
methane;6-nitrochrysene
CID 87770303
1-isothiocyanato-2-nitronaphthalene
CID 21454493

Frequently Asked Questions

What is the IUPAC name of O-(2-nitronaphthalen-1-yl) ethanethioate?
The IUPAC name of O-(2-nitronaphthalen-1-yl) ethanethioate (CID 57090409) is O-(2-nitronaphthalen-1-yl) ethanethioate.
What is the SMILES notation for O-(2-nitronaphthalen-1-yl) ethanethioate?
The canonical SMILES for O-(2-nitronaphthalen-1-yl) ethanethioate is CC(=S)Oc1c([N+](=O)[O-])ccc2ccccc12.
What is the InChIKey of O-(2-nitronaphthalen-1-yl) ethanethioate?
The InChIKey is QTAUDTAEFHJWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c1-8(17)16-12-10-5-3-2-4-9(10)6-7-11(12)13(14)15/h2-7H,1H3.
What are the key properties of O-(2-nitronaphthalen-1-yl) ethanethioate?
O-(2-nitronaphthalen-1-yl) ethanethioate has a molecular weight of 247.28 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-nitronaphthalen-1-yl) ethanethioate is sourced from PubChem (CID 57090409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).