ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate

C11H11NO3S — CID 134641475

IUPACethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate
SMILESCCOC(=O)c1c(C#N)ccc(CO)c1S
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)9-7(5-12)3-4-8(6-13)10(9)16/h3-4,13,16H,2,6H2,1H3
InChIKeyVQBKRGXAYPRVIC-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.52
Rot. Bonds3

About ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate

ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate (PubChem CID 134641475) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate
PubChem CID134641475
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate
SMILESCCOC(=O)c1c(C#N)ccc(CO)c1S
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)9-7(5-12)3-4-8(6-13)10(9)16/h3-4,13,16H,2,6H2,1H3
InChIKeyVQBKRGXAYPRVIC-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 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
CID 134642218
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
CID 134641477
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate?
The IUPAC name of ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate (CID 134641475) is ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate.
What is the SMILES notation for ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate?
The canonical SMILES for ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate is CCOC(=O)c1c(C#N)ccc(CO)c1S.
What is the InChIKey of ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate?
The InChIKey is VQBKRGXAYPRVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-15-11(14)9-7(5-12)3-4-8(6-13)10(9)16/h3-4,13,16H,2,6H2,1H3.
What are the key properties of ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate?
ethyl 6-cyano-3-(hydroxymethyl)-2-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 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate is sourced from PubChem (CID 134641475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).