2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate

C10H13NO2S — CID 139253278

IUPAC2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate
SMILESCOC(=O)C[NH2+]Cc1ccccc1[S-]
InChIInChI=1S/C10H13NO2S/c1-13-10(12)7-11-6-8-4-2-3-5-9(8)14/h2-5,11,14H,6-7H2,1H3
InChIKeyPGBFQMFJLXYEFM-UHFFFAOYSA-N
MW211.29 g/mol
LogP-0.17
Rot. Bonds4

About 2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate

2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate (PubChem CID 139253278) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate.

Molecular Properties

Compound Name2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate
PubChem CID139253278
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate
SMILESCOC(=O)C[NH2+]Cc1ccccc1[S-]
InChIInChI=1S/C10H13NO2S/c1-13-10(12)7-11-6-8-4-2-3-5-9(8)14/h2-5,11,14H,6-7H2,1H3
InChIKeyPGBFQMFJLXYEFM-UHFFFAOYSA-N
XLogP-0.17
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 5-0.17
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

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CID 86965
N-Benzylglycine Hydrochloride
CID 2756624
N-Benzylglycine ethyl ester
CID 80908
Methyl 2-(benzylamino)acetate
CID 422659
Methyl 2-(benzylamino)propanoate
CID 426249
Methyl N-(1-phenylethyl)glycinate
CID 4421785
Ethyl 2-[(1-phenylethyl)amino]acetate
CID 6917064
(S)-methyl 2-(benzylamino)propanoate
CID 10535780
methyl (2R)-2-(benzylamino)propanoate
CID 10987118
Methyl 2-(phenethylamino)acetate
CID 22991956
Methyl 2-(benzylamino)acetate hydrochloride
CID 24192994
Methyl 2-(benzylamino)propanoate hydrochloride
CID 24195467

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate?
The IUPAC name of 2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate (CID 139253278) is 2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate.
What is the SMILES notation for 2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate?
The canonical SMILES for 2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate is COC(=O)C[NH2+]Cc1ccccc1[S-].
What is the InChIKey of 2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate?
The InChIKey is PGBFQMFJLXYEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-13-10(12)7-11-6-8-4-2-3-5-9(8)14/h2-5,11,14H,6-7H2,1H3.
What are the key properties of 2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate?
2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate has a molecular weight of 211.29 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxy-2-oxoethyl)azaniumyl]methyl]benzenethiolate is sourced from PubChem (CID 139253278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).