ethyl 2-cyano-5-formyl-4-sulfanylbenzoate

C11H9NO3S — CID 134641656

IUPACethyl 2-cyano-5-formyl-4-sulfanylbenzoate
SMILESCCOC(=O)c1cc(C=O)c(S)cc1C#N
InChIInChI=1S/C11H9NO3S/c1-2-15-11(14)9-3-8(6-13)10(16)4-7(9)5-12/h3-4,6,16H,2H2,1H3
InChIKeyCUIVQZHJZGNCRJ-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.84
Rot. Bonds3

About ethyl 2-cyano-5-formyl-4-sulfanylbenzoate

ethyl 2-cyano-5-formyl-4-sulfanylbenzoate (PubChem CID 134641656) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is ethyl 2-cyano-5-formyl-4-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-formyl-4-sulfanylbenzoate
PubChem CID134641656
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Nameethyl 2-cyano-5-formyl-4-sulfanylbenzoate
SMILESCCOC(=O)c1cc(C=O)c(S)cc1C#N
InChIInChI=1S/C11H9NO3S/c1-2-15-11(14)9-3-8(6-13)10(16)4-7(9)5-12/h3-4,6,16H,2H2,1H3
InChIKeyCUIVQZHJZGNCRJ-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 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
ethyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134614950
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 5-cyano-4-formyl-2-methoxybenzoate
CID 134644126
ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
ethyl 4-cyano-2-ethyl-5-sulfanylbenzoate
CID 134614474
ethyl 4-cyano-2-formyl-3-sulfanylbenzoate
CID 134644120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-formyl-4-sulfanylbenzoate?
The IUPAC name of ethyl 2-cyano-5-formyl-4-sulfanylbenzoate (CID 134641656) is ethyl 2-cyano-5-formyl-4-sulfanylbenzoate.
What is the SMILES notation for ethyl 2-cyano-5-formyl-4-sulfanylbenzoate?
The canonical SMILES for ethyl 2-cyano-5-formyl-4-sulfanylbenzoate is CCOC(=O)c1cc(C=O)c(S)cc1C#N.
What is the InChIKey of ethyl 2-cyano-5-formyl-4-sulfanylbenzoate?
The InChIKey is CUIVQZHJZGNCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c1-2-15-11(14)9-3-8(6-13)10(16)4-7(9)5-12/h3-4,6,16H,2H2,1H3.
What are the key properties of ethyl 2-cyano-5-formyl-4-sulfanylbenzoate?
ethyl 2-cyano-5-formyl-4-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 2-cyano-5-formyl-4-sulfanylbenzoate is sourced from PubChem (CID 134641656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).