methyl 2-cyano-3-formyl-6-sulfanylbenzoate

C10H7NO3S — CID 134647291

IUPACmethyl 2-cyano-3-formyl-6-sulfanylbenzoate
SMILESCOC(=O)c1c(S)ccc(C=O)c1C#N
InChIInChI=1S/C10H7NO3S/c1-14-10(13)9-7(4-11)6(5-12)2-3-8(9)15/h2-3,5,15H,1H3
InChIKeyZCYJOOBWZHZQPJ-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.45
Rot. Bonds2

About methyl 2-cyano-3-formyl-6-sulfanylbenzoate

methyl 2-cyano-3-formyl-6-sulfanylbenzoate (PubChem CID 134647291) has the molecular formula C10H7NO3S and a molecular weight of 221.24 g/mol. Its IUPAC name is methyl 2-cyano-3-formyl-6-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-formyl-6-sulfanylbenzoate
PubChem CID134647291
Molecular FormulaC10H7NO3S
Molecular Weight221.24 g/mol
Exact Mass221.01
IUPAC Namemethyl 2-cyano-3-formyl-6-sulfanylbenzoate
SMILESCOC(=O)c1c(S)ccc(C=O)c1C#N
InChIInChI=1S/C10H7NO3S/c1-14-10(13)9-7(4-11)6(5-12)2-3-8(9)15/h2-3,5,15H,1H3
InChIKeyZCYJOOBWZHZQPJ-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 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508
methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
CID 134649553
methyl 3-cyano-4-formyl-2-methoxybenzoate
CID 134647318
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 2-cyano-6-formyl-3-nitrobenzoate
CID 134647429
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
methyl 2-cyano-3-formyl-5-sulfanylbenzoate
CID 134647359
methyl 3-cyano-6-formyl-2-(trifluoromethyl)benzoate
CID 134649622
methyl 6-cyano-2-methoxy-3-sulfanylbenzoate
CID 134647877
methyl 2-cyano-4-formyl-6-sulfanylbenzoate
CID 134647361

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-formyl-6-sulfanylbenzoate?
The IUPAC name of methyl 2-cyano-3-formyl-6-sulfanylbenzoate (CID 134647291) is methyl 2-cyano-3-formyl-6-sulfanylbenzoate.
What is the SMILES notation for methyl 2-cyano-3-formyl-6-sulfanylbenzoate?
The canonical SMILES for methyl 2-cyano-3-formyl-6-sulfanylbenzoate is COC(=O)c1c(S)ccc(C=O)c1C#N.
What is the InChIKey of methyl 2-cyano-3-formyl-6-sulfanylbenzoate?
The InChIKey is ZCYJOOBWZHZQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3S/c1-14-10(13)9-7(4-11)6(5-12)2-3-8(9)15/h2-3,5,15H,1H3.
What are the key properties of methyl 2-cyano-3-formyl-6-sulfanylbenzoate?
methyl 2-cyano-3-formyl-6-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-6-sulfanylbenzoate is sourced from PubChem (CID 134647291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).