S-[(2R)-2-amino-3-oxobutyl] ethanethioate

C6H11NO2S — CID 59244153

IUPACS-[(2R)-2-amino-3-oxobutyl] ethanethioate
SMILESCC(=O)SC[C@H](N)C(C)=O
InChIInChI=1S/C6H11NO2S/c1-4(8)6(7)3-10-5(2)9/h6H,3,7H2,1-2H3/t6-/m0/s1
InChIKeyBXRDAMQNNDYFAC-LURJTMIESA-N
MW161.23 g/mol
LogP0.18
Rot. Bonds3

About S-[(2R)-2-amino-3-oxobutyl] ethanethioate

S-[(2R)-2-amino-3-oxobutyl] ethanethioate (PubChem CID 59244153) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is S-[(2R)-2-amino-3-oxobutyl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-2-amino-3-oxobutyl] ethanethioate
PubChem CID59244153
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC NameS-[(2R)-2-amino-3-oxobutyl] ethanethioate
SMILESCC(=O)SC[C@H](N)C(C)=O
InChIInChI=1S/C6H11NO2S/c1-4(8)6(7)3-10-5(2)9/h6H,3,7H2,1-2H3/t6-/m0/s1
InChIKeyBXRDAMQNNDYFAC-LURJTMIESA-N
XLogP0.18
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-amino-3-oxobutyl] ethanethioate?
The IUPAC name of S-[(2R)-2-amino-3-oxobutyl] ethanethioate (CID 59244153) is S-[(2R)-2-amino-3-oxobutyl] ethanethioate.
What is the SMILES notation for S-[(2R)-2-amino-3-oxobutyl] ethanethioate?
The canonical SMILES for S-[(2R)-2-amino-3-oxobutyl] ethanethioate is CC(=O)SC[C@H](N)C(C)=O.
What is the InChIKey of S-[(2R)-2-amino-3-oxobutyl] ethanethioate?
The InChIKey is BXRDAMQNNDYFAC-LURJTMIESA-N. The full InChI is InChI=1S/C6H11NO2S/c1-4(8)6(7)3-10-5(2)9/h6H,3,7H2,1-2H3/t6-/m0/s1.
What are the key properties of S-[(2R)-2-amino-3-oxobutyl] ethanethioate?
S-[(2R)-2-amino-3-oxobutyl] ethanethioate has a molecular weight of 161.23 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-amino-3-oxobutyl] ethanethioate is sourced from PubChem (CID 59244153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).