2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate

C15H14NO2S- — CID 135820587

IUPAC2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate
SMILESCc1ccc(OCC(=O)Nc2ccccc2[S-])cc1
InChIInChI=1S/C15H15NO2S/c1-11-6-8-12(9-7-11)18-10-15(17)16-13-4-2-3-5-14(13)19/h2-9,19H,10H2,1H3,(H,16,17)/p-1
InChIKeyHNZCXASPDYMKLM-UHFFFAOYSA-M
MW272.35 g/mol
LogP2.92
Rot. Bonds4

About 2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate

2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate (PubChem CID 135820587) has the molecular formula C15H14NO2S- and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate.

Molecular Properties

Compound Name2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate
PubChem CID135820587
Molecular FormulaC15H14NO2S-
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate
SMILESCc1ccc(OCC(=O)Nc2ccccc2[S-])cc1
InChIInChI=1S/C15H15NO2S/c1-11-6-8-12(9-7-11)18-10-15(17)16-13-4-2-3-5-14(13)19/h2-9,19H,10H2,1H3,(H,16,17)/p-1
InChIKeyHNZCXASPDYMKLM-UHFFFAOYSA-M
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenoxy)-N-(2-methylphenyl)acetamide
CID 836156
N-[2-(dimethylamino)phenyl]-2-(4-methylphenoxy)acetamide
CID 39130421
methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 836161
2,2,2-trifluoro-N-[2-[[2-(4-methylphenoxy)acetyl]amino]phenyl]acetamide
CID 108933509
2-(4-methylphenoxy)-N-(2-oxo-1H-pyridin-3-yl)acetamide
CID 17297229
N-(3-chloro-2-fluorophenyl)-2-(4-methylphenoxy)acetamide
CID 31507595
N-(2-methoxyphenyl)-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 24647330
N-(3-chloro-2-methylphenyl)-2-(4-methylphenoxy)acetamide
CID 759065
2-(4-methylphenoxy)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 35202525
N-[2-[acetyl(methyl)amino]phenyl]-2-(4-methylphenoxy)acetamide
CID 113093784
2-(4-fluorophenoxy)-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24681386
N-(2-chloro-3-pyridinyl)-2-(4-methylphenoxy)acetamide
CID 823681

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate?
The IUPAC name of 2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate (CID 135820587) is 2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate.
What is the SMILES notation for 2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate?
The canonical SMILES for 2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate is Cc1ccc(OCC(=O)Nc2ccccc2[S-])cc1.
What is the InChIKey of 2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate?
The InChIKey is HNZCXASPDYMKLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15NO2S/c1-11-6-8-12(9-7-11)18-10-15(17)16-13-4-2-3-5-14(13)19/h2-9,19H,10H2,1H3,(H,16,17)/p-1.
What are the key properties of 2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate?
2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate has a molecular weight of 272.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate is sourced from PubChem (CID 135820587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).