methyl 2-cyano-3-formyl-5-sulfanylbenzoate

C10H7NO3S — CID 134647359

IUPACmethyl 2-cyano-3-formyl-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(S)cc(C=O)c1C#N
InChIInChI=1S/C10H7NO3S/c1-14-10(13)8-3-7(15)2-6(5-12)9(8)4-11/h2-3,5,15H,1H3
InChIKeyASFFGDSWZSDRMC-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.45
Rot. Bonds2

About methyl 2-cyano-3-formyl-5-sulfanylbenzoate

methyl 2-cyano-3-formyl-5-sulfanylbenzoate (PubChem CID 134647359) has the molecular formula C10H7NO3S and a molecular weight of 221.24 g/mol. Its IUPAC name is methyl 2-cyano-3-formyl-5-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-formyl-5-sulfanylbenzoate
PubChem CID134647359
Molecular FormulaC10H7NO3S
Molecular Weight221.24 g/mol
Exact Mass221.01
IUPAC Namemethyl 2-cyano-3-formyl-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(S)cc(C=O)c1C#N
InChIInChI=1S/C10H7NO3S/c1-14-10(13)8-3-7(15)2-6(5-12)9(8)4-11/h2-3,5,15H,1H3
InChIKeyASFFGDSWZSDRMC-UHFFFAOYSA-N
XLogP1.45
TPSA67.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.45
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

methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
methyl 2-cyano-3-formyl-6-sulfanylbenzoate
CID 134647291
methyl 2-cyano-5-formyl-3-methylbenzoate
CID 131263079
methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
methyl 3-chloro-4-cyano-5-formylbenzoate
CID 131449655
methyl 3-cyano-4-formyl-2-methoxybenzoate
CID 134647318
methyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134613935
methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate
CID 134647858
2-acetyl-4-fluoro-6-formylbenzonitrile
CID 171031151
methyl 3-cyano-2-formyl-4-hydroxybenzoate
CID 131610035
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-formyl-5-sulfanylbenzoate?
The IUPAC name of methyl 2-cyano-3-formyl-5-sulfanylbenzoate (CID 134647359) is methyl 2-cyano-3-formyl-5-sulfanylbenzoate.
What is the SMILES notation for methyl 2-cyano-3-formyl-5-sulfanylbenzoate?
The canonical SMILES for methyl 2-cyano-3-formyl-5-sulfanylbenzoate is COC(=O)c1cc(S)cc(C=O)c1C#N.
What is the InChIKey of methyl 2-cyano-3-formyl-5-sulfanylbenzoate?
The InChIKey is ASFFGDSWZSDRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3S/c1-14-10(13)8-3-7(15)2-6(5-12)9(8)4-11/h2-3,5,15H,1H3.
What are the key properties of methyl 2-cyano-3-formyl-5-sulfanylbenzoate?
methyl 2-cyano-3-formyl-5-sulfanylbenzoate has a molecular weight of 221.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-formyl-5-sulfanylbenzoate is sourced from PubChem (CID 134647359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).