ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate

C11H11NO3S — CID 134644789

IUPACethyl 5-cyano-4-methoxy-2-sulfanylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(OC)cc1S
InChIInChI=1S/C11H11NO3S/c1-3-15-11(13)8-4-7(6-12)9(14-2)5-10(8)16/h4-5,16H,3H2,1-2H3
InChIKeyQHOSSQRKMKZLMN-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.03
Rot. Bonds3

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

ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate (PubChem CID 134644789) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-4-methoxy-2-sulfanylbenzoate
PubChem CID134644789
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 5-cyano-4-methoxy-2-sulfanylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(OC)cc1S
InChIInChI=1S/C11H11NO3S/c1-3-15-11(13)8-4-7(6-12)9(14-2)5-10(8)16/h4-5,16H,3H2,1-2H3
InChIKeyQHOSSQRKMKZLMN-UHFFFAOYSA-N
XLogP2.03
TPSA59.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134643367
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
CID 134645254
ethyl 5-cyano-4-formyl-2-methoxybenzoate
CID 134644126
ethyl 2-cyano-5-methoxy-3-sulfanylbenzoate
CID 134642184
ethyl 2-cyano-4-iodo-5-methoxybenzoate
CID 134643414
ethyl 4-cyano-2-ethyl-5-sulfanylbenzoate
CID 134614474
ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134642165
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
ethyl 5-cyano-2-methoxybenzoate
CID 117275313

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate?
The IUPAC name of ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate (CID 134644789) is ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate.
What is the SMILES notation for ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate?
The canonical SMILES for ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate is CCOC(=O)c1cc(C#N)c(OC)cc1S.
What is the InChIKey of ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate?
The InChIKey is QHOSSQRKMKZLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-3-15-11(13)8-4-7(6-12)9(14-2)5-10(8)16/h4-5,16H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate?
ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate has a molecular weight of 237.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate is sourced from PubChem (CID 134644789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).