ethyl 4-isothiocyanato-2-methoxybenzoate

C11H11NO3S — CID 139225249

IUPACethyl 4-isothiocyanato-2-methoxybenzoate
SMILESCCOC(=O)c1ccc(N=C=S)cc1OC
InChIInChI=1S/C11H11NO3S/c1-3-15-11(13)9-5-4-8(12-7-16)6-10(9)14-2/h4-6H,3H2,1-2H3
InChIKeyIGGASXVIUCKCFR-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.61
Rot. Bonds4

About ethyl 4-isothiocyanato-2-methoxybenzoate

ethyl 4-isothiocyanato-2-methoxybenzoate (PubChem CID 139225249) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 4-isothiocyanato-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-isothiocyanato-2-methoxybenzoate
PubChem CID139225249
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 4-isothiocyanato-2-methoxybenzoate
SMILESCCOC(=O)c1ccc(N=C=S)cc1OC
InChIInChI=1S/C11H11NO3S/c1-3-15-11(13)9-5-4-8(12-7-16)6-10(9)14-2/h4-6H,3H2,1-2H3
InChIKeyIGGASXVIUCKCFR-UHFFFAOYSA-N
XLogP2.61
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
ethyl 2-methoxy-4-(2-methylpropyl)benzoate
CID 141306392
ethyl 2-chloro-4-isocyanatobenzoate
CID 19852548
ethyl 5-amino-2-methoxybenzoate
CID 22180184
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 2-isothiocyanato-1H-pyrrole-3-carboxylate
CID 86643622
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
ethyl 5-(hydroxymethyl)-2-methoxybenzoate
CID 131750236
ethyl 5-acetyl-2-methoxybenzoate
CID 97035919

Frequently Asked Questions

What is the IUPAC name of ethyl 4-isothiocyanato-2-methoxybenzoate?
The IUPAC name of ethyl 4-isothiocyanato-2-methoxybenzoate (CID 139225249) is ethyl 4-isothiocyanato-2-methoxybenzoate.
What is the SMILES notation for ethyl 4-isothiocyanato-2-methoxybenzoate?
The canonical SMILES for ethyl 4-isothiocyanato-2-methoxybenzoate is CCOC(=O)c1ccc(N=C=S)cc1OC.
What is the InChIKey of ethyl 4-isothiocyanato-2-methoxybenzoate?
The InChIKey is IGGASXVIUCKCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-3-15-11(13)9-5-4-8(12-7-16)6-10(9)14-2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-isothiocyanato-2-methoxybenzoate?
ethyl 4-isothiocyanato-2-methoxybenzoate has a molecular weight of 237.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-isothiocyanato-2-methoxybenzoate is sourced from PubChem (CID 139225249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).