2-(2-methoxyphenyl)ethanethioic S-acid

C9H10O2S — CID 122420844

IUPAC2-(2-methoxyphenyl)ethanethioic S-acid
SMILESCOc1ccccc1CC(=O)S
InChIInChI=1S/C9H10O2S/c1-11-8-5-3-2-4-7(8)6-9(10)12/h2-5H,6H2,1H3,(H,10,12)
InChIKeyZDZGYFJOEHNGMT-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.69
Rot. Bonds3

About 2-(2-methoxyphenyl)ethanethioic S-acid

2-(2-methoxyphenyl)ethanethioic S-acid (PubChem CID 122420844) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(2-methoxyphenyl)ethanethioic S-acid
PubChem CID122420844
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2-(2-methoxyphenyl)ethanethioic S-acid
SMILESCOc1ccccc1CC(=O)S
InChIInChI=1S/C9H10O2S/c1-11-8-5-3-2-4-7(8)6-9(10)12/h2-5H,6H2,1H3,(H,10,12)
InChIKeyZDZGYFJOEHNGMT-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
2-(2-methoxyphenyl)acetyl cyanide
CID 89033062
3-(2-methoxyphenyl)-2-oxopropane-1-sulfonyl fluoride
CID 115045814
2-(2-methoxyphenyl)-N'-methylacetohydrazide
CID 116846272
N-ethyl-2-(2-methoxyphenyl)acetamide
CID 3376729
2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170477
1-(2-methoxyphenyl)undecan-2-one
CID 63409598
(2-(111C)methoxyphenyl)methanol
CID 59897789
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486
[2-(2-methoxyphenyl)acetyl] 2-(2-methylphenyl)acetate
CID 57251946
1-(2-chlorophenyl)-2-(2-methoxyphenyl)ethanone
CID 61077883
2-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 83743438

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)ethanethioic S-acid?
The IUPAC name of 2-(2-methoxyphenyl)ethanethioic S-acid (CID 122420844) is 2-(2-methoxyphenyl)ethanethioic S-acid.
What is the SMILES notation for 2-(2-methoxyphenyl)ethanethioic S-acid?
The canonical SMILES for 2-(2-methoxyphenyl)ethanethioic S-acid is COc1ccccc1CC(=O)S.
What is the InChIKey of 2-(2-methoxyphenyl)ethanethioic S-acid?
The InChIKey is ZDZGYFJOEHNGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-11-8-5-3-2-4-7(8)6-9(10)12/h2-5H,6H2,1H3,(H,10,12).
What are the key properties of 2-(2-methoxyphenyl)ethanethioic S-acid?
2-(2-methoxyphenyl)ethanethioic S-acid has a molecular weight of 182.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)ethanethioic S-acid is sourced from PubChem (CID 122420844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).