(2R)-2-acetamidobutanethioic S-acid

C6H11NO2S — CID 54504907

IUPAC(2R)-2-acetamidobutanethioic S-acid
SMILESCC[C@@H](NC(C)=O)C(=O)S
InChIInChI=1S/C6H11NO2S/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m1/s1
InChIKeyYEZJSSJBIXXVSG-RXMQYKEDSA-N
MW161.23 g/mol
LogP0.36
Rot. Bonds3

About (2R)-2-acetamidobutanethioic S-acid

(2R)-2-acetamidobutanethioic S-acid (PubChem CID 54504907) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is (2R)-2-acetamidobutanethioic S-acid.

Molecular Properties

Compound Name(2R)-2-acetamidobutanethioic S-acid
PubChem CID54504907
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name(2R)-2-acetamidobutanethioic S-acid
SMILESCC[C@@H](NC(C)=O)C(=O)S
InChIInChI=1S/C6H11NO2S/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m1/s1
InChIKeyYEZJSSJBIXXVSG-RXMQYKEDSA-N
XLogP0.36
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.36
H-Bond Donors ≤ 52
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

2-acetamido-3-sulfanylpropanethioic S-acid
CID 89034608
methyl (2S)-2-acetamidobutanoate
CID 11084154
2-acetamidobutanoic acid;ethane;methanol
CID 143023346
tert-butyl 2-acetamidobutanoate
CID 14390034
2-acetamido-N-butan-2-yl-3-sulfanylpropanamide
CID 88881098
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
ethane;N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]acetamide
CID 144564571
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
(3R)-3-acetamido-4-oxopentanamide
CID 58664367
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
N-(4-oxo-1-sulfanylpentan-3-yl)acetamide
CID 59749671
carbanide;N-(1-oxobutan-2-yl)acetamide;uranium(2+)
CID 163600197

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamidobutanethioic S-acid?
The IUPAC name of (2R)-2-acetamidobutanethioic S-acid (CID 54504907) is (2R)-2-acetamidobutanethioic S-acid.
What is the SMILES notation for (2R)-2-acetamidobutanethioic S-acid?
The canonical SMILES for (2R)-2-acetamidobutanethioic S-acid is CC[C@@H](NC(C)=O)C(=O)S.
What is the InChIKey of (2R)-2-acetamidobutanethioic S-acid?
The InChIKey is YEZJSSJBIXXVSG-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m1/s1.
What are the key properties of (2R)-2-acetamidobutanethioic S-acid?
(2R)-2-acetamidobutanethioic S-acid has a molecular weight of 161.23 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamidobutanethioic S-acid is sourced from PubChem (CID 54504907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).