ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate

C11H11NO3S — CID 134642218

IUPACethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(S)c(CO)c1
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)7-3-8(5-12)10(16)9(4-7)6-13/h3-4,13,16H,2,6H2,1H3
InChIKeyQUZWLBKXRGSAQM-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.52
Rot. Bonds3

About ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate

ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate (PubChem CID 134642218) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
PubChem CID134642218
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(S)c(CO)c1
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)7-3-8(5-12)10(16)9(4-7)6-13/h3-4,13,16H,2,6H2,1H3
InChIKeyQUZWLBKXRGSAQM-UHFFFAOYSA-N
XLogP1.52
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.52
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 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate
CID 134641475
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 3-cyano-4,5-diiodobenzoate
CID 134643667
methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
CID 131490749
ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
CID 134643521
ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate
CID 134641713
ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650959
ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
CID 134650598
ethyl 4-cyano-2-ethyl-5-sulfanylbenzoate
CID 134614474
methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
CID 134613707

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate?
The IUPAC name of ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate (CID 134642218) is ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate.
What is the SMILES notation for ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate?
The canonical SMILES for ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate is CCOC(=O)c1cc(C#N)c(S)c(CO)c1.
What is the InChIKey of ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate?
The InChIKey is QUZWLBKXRGSAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-15-11(14)7-3-8(5-12)10(16)9(4-7)6-13/h3-4,13,16H,2,6H2,1H3.
What are the key properties of ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate?
ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate has a molecular weight of 237.28 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate is sourced from PubChem (CID 134642218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).