ethanol;naphthalene-1-carbonyl isothiocyanate

C14H13NO2S — CID 175027163

IUPACethanol;naphthalene-1-carbonyl isothiocyanate
SMILESCCO.O=C(N=C=S)c1cccc2ccccc12
InChIInChI=1S/C12H7NOS.C2H6O/c14-12(13-8-15)11-7-3-5-9-4-1-2-6-10(9)11;1-2-3/h1-7H;3H,2H2,1H3
InChIKeyWVYSCTRORBFJGK-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.08
Rot. Bonds1

About ethanol;naphthalene-1-carbonyl isothiocyanate

ethanol;naphthalene-1-carbonyl isothiocyanate (PubChem CID 175027163) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is ethanol;naphthalene-1-carbonyl isothiocyanate.

Molecular Properties

Compound Nameethanol;naphthalene-1-carbonyl isothiocyanate
PubChem CID175027163
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Nameethanol;naphthalene-1-carbonyl isothiocyanate
SMILESCCO.O=C(N=C=S)c1cccc2ccccc12
InChIInChI=1S/C12H7NOS.C2H6O/c14-12(13-8-15)11-7-3-5-9-4-1-2-6-10(9)11;1-2-3/h1-7H;3H,2H2,1H3
InChIKeyWVYSCTRORBFJGK-UHFFFAOYSA-N
XLogP3.08
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.08
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

N-ethylidenenaphthalene-1-carboxamide
CID 170239483
2-(hydroxymethyl)-1-naphthalen-1-ylbutan-1-one
CID 116923135
2,2-diethoxy-1-naphthalen-1-ylethanone
CID 79495258
(2S)-2-amino-3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 173056322
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
1-naphthalen-1-ylbutane-1,2-dione
CID 139265593
1-naphthalen-1-ylpentane-1,2-dione
CID 69248581
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
naphthalene-1-carbonyl iodide
CID 87393513
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190

Frequently Asked Questions

What is the IUPAC name of ethanol;naphthalene-1-carbonyl isothiocyanate?
The IUPAC name of ethanol;naphthalene-1-carbonyl isothiocyanate (CID 175027163) is ethanol;naphthalene-1-carbonyl isothiocyanate.
What is the SMILES notation for ethanol;naphthalene-1-carbonyl isothiocyanate?
The canonical SMILES for ethanol;naphthalene-1-carbonyl isothiocyanate is CCO.O=C(N=C=S)c1cccc2ccccc12.
What is the InChIKey of ethanol;naphthalene-1-carbonyl isothiocyanate?
The InChIKey is WVYSCTRORBFJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NOS.C2H6O/c14-12(13-8-15)11-7-3-5-9-4-1-2-6-10(9)11;1-2-3/h1-7H;3H,2H2,1H3.
What are the key properties of ethanol;naphthalene-1-carbonyl isothiocyanate?
ethanol;naphthalene-1-carbonyl isothiocyanate has a molecular weight of 259.33 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;naphthalene-1-carbonyl isothiocyanate is sourced from PubChem (CID 175027163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).