ethyl 4-cyano-2-formyl-3-sulfanylbenzoate

C11H9NO3S — CID 134644120

IUPACethyl 4-cyano-2-formyl-3-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(C#N)c(S)c1C=O
InChIInChI=1S/C11H9NO3S/c1-2-15-11(14)8-4-3-7(5-12)10(16)9(8)6-13/h3-4,6,16H,2H2,1H3
InChIKeyLQWRSNRLPWFZTQ-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.84
Rot. Bonds3

About ethyl 4-cyano-2-formyl-3-sulfanylbenzoate

ethyl 4-cyano-2-formyl-3-sulfanylbenzoate (PubChem CID 134644120) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is ethyl 4-cyano-2-formyl-3-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-formyl-3-sulfanylbenzoate
PubChem CID134644120
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Nameethyl 4-cyano-2-formyl-3-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(C#N)c(S)c1C=O
InChIInChI=1S/C11H9NO3S/c1-2-15-11(14)8-4-3-7(5-12)10(16)9(8)6-13/h3-4,6,16H,2H2,1H3
InChIKeyLQWRSNRLPWFZTQ-UHFFFAOYSA-N
XLogP1.84
TPSA67.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate
CID 134651554
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 3-cyano-2-formyl-5-methoxybenzoate
CID 134643556
ethyl 3-(2-cyanoethyl)-2-formylbenzoate
CID 134642027
ethyl 5-bromo-3-cyano-2-formylbenzoate
CID 121227749
ethyl 2-cyano-5-formyl-4-sulfanylbenzoate
CID 134641656
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 2-formyl-3,4-dimethylbenzoate
CID 171024989

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-formyl-3-sulfanylbenzoate?
The IUPAC name of ethyl 4-cyano-2-formyl-3-sulfanylbenzoate (CID 134644120) is ethyl 4-cyano-2-formyl-3-sulfanylbenzoate.
What is the SMILES notation for ethyl 4-cyano-2-formyl-3-sulfanylbenzoate?
The canonical SMILES for ethyl 4-cyano-2-formyl-3-sulfanylbenzoate is CCOC(=O)c1ccc(C#N)c(S)c1C=O.
What is the InChIKey of ethyl 4-cyano-2-formyl-3-sulfanylbenzoate?
The InChIKey is LQWRSNRLPWFZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c1-2-15-11(14)8-4-3-7(5-12)10(16)9(8)6-13/h3-4,6,16H,2H2,1H3.
What are the key properties of ethyl 4-cyano-2-formyl-3-sulfanylbenzoate?
ethyl 4-cyano-2-formyl-3-sulfanylbenzoate has a molecular weight of 235.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-formyl-3-sulfanylbenzoate is sourced from PubChem (CID 134644120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).