methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid

C5H14BNOS — CID 59743467

IUPACmethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid
SMILESCSC[C@H](C)NB(C)O
InChIInChI=1S/C5H14BNOS/c1-5(4-9-3)7-6(2)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
InChIKeyPCKDGDZCQCEDSG-YFKPBYRVSA-N
MW147.05 g/mol
LogP0.44
Rot. Bonds4

About methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid

methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid (PubChem CID 59743467) has the molecular formula C5H14BNOS and a molecular weight of 147.05 g/mol. Its IUPAC name is methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid.

Molecular Properties

Compound Namemethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid
PubChem CID59743467
Molecular FormulaC5H14BNOS
Molecular Weight147.05 g/mol
Exact Mass147.09
IUPAC Namemethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid
SMILESCSC[C@H](C)NB(C)O
InChIInChI=1S/C5H14BNOS/c1-5(4-9-3)7-6(2)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
InChIKeyPCKDGDZCQCEDSG-YFKPBYRVSA-N
XLogP0.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.05
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid?
The IUPAC name of methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid (CID 59743467) is methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid.
What is the SMILES notation for methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid?
The canonical SMILES for methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid is CSC[C@H](C)NB(C)O.
What is the InChIKey of methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid?
The InChIKey is PCKDGDZCQCEDSG-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H14BNOS/c1-5(4-9-3)7-6(2)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid?
methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid has a molecular weight of 147.05 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]boronamidic acid is sourced from PubChem (CID 59743467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).