methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate

C9H7NO3S — CID 130822693

IUPACmethyl 5-cyano-2-hydroxy-4-sulfanylbenzoate
SMILESCOC(=O)c1cc(C#N)c(S)cc1O
InChIInChI=1S/C9H7NO3S/c1-13-9(12)6-2-5(4-10)8(14)3-7(6)11/h2-3,11,14H,1H3
InChIKeyREFPIVPTGNEYKJ-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.34
Rot. Bonds1

About methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate

methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate (PubChem CID 130822693) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-hydroxy-4-sulfanylbenzoate
PubChem CID130822693
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Namemethyl 5-cyano-2-hydroxy-4-sulfanylbenzoate
SMILESCOC(=O)c1cc(C#N)c(S)cc1O
InChIInChI=1S/C9H7NO3S/c1-13-9(12)6-2-5(4-10)8(14)3-7(6)11/h2-3,11,14H,1H3
InChIKeyREFPIVPTGNEYKJ-UHFFFAOYSA-N
XLogP1.34
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.34
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

methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 2-(bromomethyl)-5-cyano-4-sulfanylbenzoate
CID 134646010
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
methyl 3-cyano-5-hydroxy-2-sulfanylbenzoate
CID 130838370
methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
CID 131470636
methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
CID 134647653
methyl 4-chloro-2-cyano-5-hydroxybenzoate
CID 130778065
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate
CID 134647858
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate?
The IUPAC name of methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate (CID 130822693) is methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate.
What is the SMILES notation for methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate?
The canonical SMILES for methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate is COC(=O)c1cc(C#N)c(S)cc1O.
What is the InChIKey of methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate?
The InChIKey is REFPIVPTGNEYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c1-13-9(12)6-2-5(4-10)8(14)3-7(6)11/h2-3,11,14H,1H3.
What are the key properties of methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate?
methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate has a molecular weight of 209.23 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate is sourced from PubChem (CID 130822693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).