4-isothiocyanatonaphthalene-1-carboxylic acid

C12H7NO2S — CID 11694298

IUPAC4-isothiocyanatonaphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(N=C=S)c2ccccc12
InChIInChI=1S/C12H7NO2S/c14-12(15)10-5-6-11(13-7-16)9-4-2-1-3-8(9)10/h1-6H,(H,14,15)
InChIKeyZGDMFORQLYSEGT-UHFFFAOYSA-N
MW229.26 g/mol
LogP3.27
Rot. Bonds2

About 4-isothiocyanatonaphthalene-1-carboxylic acid

4-isothiocyanatonaphthalene-1-carboxylic acid (PubChem CID 11694298) has the molecular formula C12H7NO2S and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-isothiocyanatonaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-isothiocyanatonaphthalene-1-carboxylic acid
PubChem CID11694298
Molecular FormulaC12H7NO2S
Molecular Weight229.26 g/mol
Exact Mass229.02
IUPAC Name4-isothiocyanatonaphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(N=C=S)c2ccccc12
InChIInChI=1S/C12H7NO2S/c14-12(15)10-5-6-11(13-7-16)9-4-2-1-3-8(9)10/h1-6H,(H,14,15)
InChIKeyZGDMFORQLYSEGT-UHFFFAOYSA-N
XLogP3.27
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
4-isothiocyanatonaphthalen-1-ol
CID 20745823
4-carboxynaphthalen-1-olate
CID 54707408
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride
CID 161477186
(2-isothiocyanato-4-methylphenyl)-phenylmethanone
CID 18975079
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
CID 168721468
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
naphthalene-1,2-dicarboxylic acid;naphthalene-1,4-dicarboxylic acid
CID 158292853
[4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone
CID 174433842
isothiocyanato 2-isothiocyanatobenzoate
CID 174717763
2-(dimethylamino)-5-isothiocyanatoterephthalic acid
CID 87453644

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatonaphthalene-1-carboxylic acid?
The IUPAC name of 4-isothiocyanatonaphthalene-1-carboxylic acid (CID 11694298) is 4-isothiocyanatonaphthalene-1-carboxylic acid.
What is the SMILES notation for 4-isothiocyanatonaphthalene-1-carboxylic acid?
The canonical SMILES for 4-isothiocyanatonaphthalene-1-carboxylic acid is O=C(O)c1ccc(N=C=S)c2ccccc12.
What is the InChIKey of 4-isothiocyanatonaphthalene-1-carboxylic acid?
The InChIKey is ZGDMFORQLYSEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2S/c14-12(15)10-5-6-11(13-7-16)9-4-2-1-3-8(9)10/h1-6H,(H,14,15).
What are the key properties of 4-isothiocyanatonaphthalene-1-carboxylic acid?
4-isothiocyanatonaphthalene-1-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatonaphthalene-1-carboxylic acid is sourced from PubChem (CID 11694298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).