2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid

C11H12O3S — CID 87853811

IUPAC2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
SMILESCOC(=O)Cc1cccc(CC(=O)S)c1
InChIInChI=1S/C11H12O3S/c1-14-10(12)6-8-3-2-4-9(5-8)7-11(13)15/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyQFJFTECZGOEAQV-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.40
Rot. Bonds4

About 2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid

2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid (PubChem CID 87853811) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid.

Molecular Properties

Compound Name2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
PubChem CID87853811
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
SMILESCOC(=O)Cc1cccc(CC(=O)S)c1
InChIInChI=1S/C11H12O3S/c1-14-10(12)6-8-3-2-4-9(5-8)7-11(13)15/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyQFJFTECZGOEAQV-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 2-(3-ethylphenyl)acetate;zinc;hydroiodide
CID 87916986
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102
methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
CID 163670112
CID 172801156
CID 172801156
methyl 2-[3-[(Z)-pent-3-enyl]phenyl]acetate
CID 67100185
methyl 2-[3-(2-chloropropanoyl)phenyl]acetate
CID 174530550
bis(benzenecarbothioic S-acid);methyl 2-phenylacetate
CID 87890916
CID 58539714
CID 58539714
methyl 2-(3-carbamothioylphenyl)acetate
CID 155859053
methyl 2-[3-(2-bromoacetyl)phenyl]acetate
CID 19356183

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid?
The IUPAC name of 2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid (CID 87853811) is 2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid.
What is the SMILES notation for 2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid?
The canonical SMILES for 2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid is COC(=O)Cc1cccc(CC(=O)S)c1.
What is the InChIKey of 2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid?
The InChIKey is QFJFTECZGOEAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-14-10(12)6-8-3-2-4-9(5-8)7-11(13)15/h2-5H,6-7H2,1H3,(H,13,15).
What are the key properties of 2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid?
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid has a molecular weight of 224.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid is sourced from PubChem (CID 87853811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).