naphthalene-2-carbonyl isothiocyanate

C12H7NOS — CID 2113413

IUPACnaphthalene-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1ccc2ccccc2c1
InChIInChI=1S/C12H7NOS/c14-12(13-8-15)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
InChIKeyIGDMFCQPAMIOMX-UHFFFAOYSA-N
MW213.26 g/mol
LogP3.08
Rot. Bonds1

About naphthalene-2-carbonyl isothiocyanate

naphthalene-2-carbonyl isothiocyanate (PubChem CID 2113413) has the molecular formula C12H7NOS and a molecular weight of 213.26 g/mol. Its IUPAC name is naphthalene-2-carbonyl isothiocyanate.

Molecular Properties

Compound Namenaphthalene-2-carbonyl isothiocyanate
PubChem CID2113413
Molecular FormulaC12H7NOS
Molecular Weight213.26 g/mol
Exact Mass213.02
IUPAC Namenaphthalene-2-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1ccc2ccccc2c1
InChIInChI=1S/C12H7NOS/c14-12(13-8-15)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
InChIKeyIGDMFCQPAMIOMX-UHFFFAOYSA-N
XLogP3.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
dinaphthalen-2-ylmethanone
CID 10945915
N-oxotetracene-2-carboxamide
CID 22400129
naphthalene-2-carboxylic acid
CID 175967775
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
potassium naphthalene-2-carboxylate
CID 23664129
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
mercury(2+);bis(naphthalene-2-carboxylate)
CID 22604304
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
bis(naphthalene-2-carboxylate);nickel(2+)
CID 14647680
2-bromo-2,2-difluoro-1-naphthalen-2-ylethanone
CID 56655281

Frequently Asked Questions

What is the IUPAC name of naphthalene-2-carbonyl isothiocyanate?
The IUPAC name of naphthalene-2-carbonyl isothiocyanate (CID 2113413) is naphthalene-2-carbonyl isothiocyanate.
What is the SMILES notation for naphthalene-2-carbonyl isothiocyanate?
The canonical SMILES for naphthalene-2-carbonyl isothiocyanate is O=C(N=C=S)c1ccc2ccccc2c1.
What is the InChIKey of naphthalene-2-carbonyl isothiocyanate?
The InChIKey is IGDMFCQPAMIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NOS/c14-12(13-8-15)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H.
What are the key properties of naphthalene-2-carbonyl isothiocyanate?
naphthalene-2-carbonyl isothiocyanate has a molecular weight of 213.26 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-2-carbonyl isothiocyanate is sourced from PubChem (CID 2113413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).