methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate

C11H12O3S — CID 169455740

IUPACmethyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CCS)cc1O
InChIInChI=1S/C11H12O3S/c1-14-11(13)9-5-4-8(3-2-6-15)7-10(9)12/h2-5,7,12,15H,6H2,1H3
InChIKeySXLCJOHGAXROBI-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.12
Rot. Bonds3

About methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate

methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate (PubChem CID 169455740) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate
PubChem CID169455740
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namemethyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate
SMILESCOC(=O)c1ccc(C=CCS)cc1O
InChIInChI=1S/C11H12O3S/c1-14-11(13)9-5-4-8(3-2-6-15)7-10(9)12/h2-5,7,12,15H,6H2,1H3
InChIKeySXLCJOHGAXROBI-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate
CID 169477870
1-[2-hydroxy-4-(3-sulfanylprop-1-enyl)phenyl]ethanone
CID 169455427
methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455681
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192
2-hydroxy-5-(3-sulfanylprop-1-enyl)benzamide
CID 169455593
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022
methyl 2-hydroxy-4-[2-(2-methoxy-4-propylphenyl)ethenyl]benzoate
CID 67364154
4-(4-acetyl-3-hydroxyphenyl)but-3-enal
CID 170482122
methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate
CID 169477809
ethyl 2-amino-5-(3-sulfanylprop-1-enyl)benzoate
CID 169456048
methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate
CID 169466105
1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone
CID 169455613

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate?
The IUPAC name of methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate (CID 169455740) is methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate?
The canonical SMILES for methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate is COC(=O)c1ccc(C=CCS)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate?
The InChIKey is SXLCJOHGAXROBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-14-11(13)9-5-4-8(3-2-6-15)7-10(9)12/h2-5,7,12,15H,6H2,1H3.
What are the key properties of methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate?
methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate has a molecular weight of 224.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate is sourced from PubChem (CID 169455740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).