ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate

C10H9NO3S — CID 134641603

IUPACethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
SMILESCCOC(=O)c1c(O)ccc(S)c1C#N
InChIInChI=1S/C10H9NO3S/c1-2-14-10(13)9-6(5-11)8(15)4-3-7(9)12/h3-4,12,15H,2H2,1H3
InChIKeyPEULBOYHEVRODZ-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.73
Rot. Bonds2

About ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate

ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate (PubChem CID 134641603) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
PubChem CID134641603
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Nameethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
SMILESCCOC(=O)c1c(O)ccc(S)c1C#N
InChIInChI=1S/C10H9NO3S/c1-2-14-10(13)9-6(5-11)8(15)4-3-7(9)12/h3-4,12,15H,2H2,1H3
InChIKeyPEULBOYHEVRODZ-UHFFFAOYSA-N
XLogP1.73
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
CID 131459529
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
CID 134643710
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
methyl 2-cyano-3-ethyl-6-hydroxybenzoate
CID 131598909
ethyl 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
CID 131459558
ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate?
The IUPAC name of ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate (CID 134641603) is ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate.
What is the SMILES notation for ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate?
The canonical SMILES for ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate is CCOC(=O)c1c(O)ccc(S)c1C#N.
What is the InChIKey of ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate?
The InChIKey is PEULBOYHEVRODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-2-14-10(13)9-6(5-11)8(15)4-3-7(9)12/h3-4,12,15H,2H2,1H3.
What are the key properties of ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate?
ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate has a molecular weight of 223.25 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate is sourced from PubChem (CID 134641603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).