methyl 6-cyano-2-methoxy-3-sulfanylbenzoate

C10H9NO3S — CID 134647877

IUPACmethyl 6-cyano-2-methoxy-3-sulfanylbenzoate
SMILESCOC(=O)c1c(C#N)ccc(S)c1OC
InChIInChI=1S/C10H9NO3S/c1-13-9-7(15)4-3-6(5-11)8(9)10(12)14-2/h3-4,15H,1-2H3
InChIKeyJJLOGQGTFKFJRU-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.64
Rot. Bonds2

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

methyl 6-cyano-2-methoxy-3-sulfanylbenzoate (PubChem CID 134647877) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 6-cyano-2-methoxy-3-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 6-cyano-2-methoxy-3-sulfanylbenzoate
PubChem CID134647877
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Namemethyl 6-cyano-2-methoxy-3-sulfanylbenzoate
SMILESCOC(=O)c1c(C#N)ccc(S)c1OC
InChIInChI=1S/C10H9NO3S/c1-13-9-7(15)4-3-6(5-11)8(9)10(12)14-2/h3-4,15H,1-2H3
InChIKeyJJLOGQGTFKFJRU-UHFFFAOYSA-N
XLogP1.64
TPSA59.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.64
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

methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
methyl 6-cyano-2,3-diiodobenzoate
CID 130923706
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
methyl 2-cyano-3-formyl-6-sulfanylbenzoate
CID 134647291
methyl 6-cyano-2-formyl-3-methylbenzoate
CID 131263068
3-methoxy-2-nitro-4-sulfanylbenzonitrile
CID 171028247
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883
methyl 2-cyano-4-formyl-6-sulfanylbenzoate
CID 134647361
ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654186
ethyl 6-cyano-3-formyl-2-methoxybenzoate
CID 134643564
methyl 3-cyano-2-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134647966

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-methoxy-3-sulfanylbenzoate?
The IUPAC name of methyl 6-cyano-2-methoxy-3-sulfanylbenzoate (CID 134647877) is methyl 6-cyano-2-methoxy-3-sulfanylbenzoate.
What is the SMILES notation for methyl 6-cyano-2-methoxy-3-sulfanylbenzoate?
The canonical SMILES for methyl 6-cyano-2-methoxy-3-sulfanylbenzoate is COC(=O)c1c(C#N)ccc(S)c1OC.
What is the InChIKey of methyl 6-cyano-2-methoxy-3-sulfanylbenzoate?
The InChIKey is JJLOGQGTFKFJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-13-9-7(15)4-3-6(5-11)8(9)10(12)14-2/h3-4,15H,1-2H3.
What are the key properties of methyl 6-cyano-2-methoxy-3-sulfanylbenzoate?
methyl 6-cyano-2-methoxy-3-sulfanylbenzoate has a molecular weight of 223.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-methoxy-3-sulfanylbenzoate is sourced from PubChem (CID 134647877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).