methyl 2-benzamido-2-sulfanylpropanoate

C11H13NO3S — CID 53440930

IUPACmethyl 2-benzamido-2-sulfanylpropanoate
SMILESCOC(=O)C(C)(S)NC(=O)c1ccccc1
InChIInChI=1S/C11H13NO3S/c1-11(16,10(14)15-2)12-9(13)8-6-4-3-5-7-8/h3-7,16H,1-2H3,(H,12,13)
InChIKeyVJHQNTYTJQHMQY-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.24
Rot. Bonds3

About methyl 2-benzamido-2-sulfanylpropanoate

methyl 2-benzamido-2-sulfanylpropanoate (PubChem CID 53440930) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl 2-benzamido-2-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-benzamido-2-sulfanylpropanoate
PubChem CID53440930
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namemethyl 2-benzamido-2-sulfanylpropanoate
SMILESCOC(=O)C(C)(S)NC(=O)c1ccccc1
InChIInChI=1S/C11H13NO3S/c1-11(16,10(14)15-2)12-9(13)8-6-4-3-5-7-8/h3-7,16H,1-2H3,(H,12,13)
InChIKeyVJHQNTYTJQHMQY-UHFFFAOYSA-N
XLogP1.24
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
CID 101241068
methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
CID 102152083
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
CID 101241069
propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate
CID 24864253
methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate
CID 15562203
methyl (2S,3S)-2-benzamido-3-ethoxy-2-methylbutanoate
CID 101027737
methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate
CID 11417836
dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate
CID 131842932
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
N-[(2S)-2-amino-1-oxopropan-2-yl]benzamide
CID 174758628
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-2-sulfanylpropanoate?
The IUPAC name of methyl 2-benzamido-2-sulfanylpropanoate (CID 53440930) is methyl 2-benzamido-2-sulfanylpropanoate.
What is the SMILES notation for methyl 2-benzamido-2-sulfanylpropanoate?
The canonical SMILES for methyl 2-benzamido-2-sulfanylpropanoate is COC(=O)C(C)(S)NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzamido-2-sulfanylpropanoate?
The InChIKey is VJHQNTYTJQHMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-11(16,10(14)15-2)12-9(13)8-6-4-3-5-7-8/h3-7,16H,1-2H3,(H,12,13).
What are the key properties of methyl 2-benzamido-2-sulfanylpropanoate?
methyl 2-benzamido-2-sulfanylpropanoate has a molecular weight of 239.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-2-sulfanylpropanoate is sourced from PubChem (CID 53440930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).