4-[acetyl(methyl)amino]butanethioic S-acid

C7H13NO2S — CID 57184928

IUPAC4-[acetyl(methyl)amino]butanethioic S-acid
SMILESCC(=O)N(C)CCCC(=O)S
InChIInChI=1S/C7H13NO2S/c1-6(9)8(2)5-3-4-7(10)11/h3-5H2,1-2H3,(H,10,11)
InChIKeyAGBRHLSVDOVJIU-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.70
Rot. Bonds4

About 4-[acetyl(methyl)amino]butanethioic S-acid

4-[acetyl(methyl)amino]butanethioic S-acid (PubChem CID 57184928) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 4-[acetyl(methyl)amino]butanethioic S-acid.

Molecular Properties

Compound Name4-[acetyl(methyl)amino]butanethioic S-acid
PubChem CID57184928
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name4-[acetyl(methyl)amino]butanethioic S-acid
SMILESCC(=O)N(C)CCCC(=O)S
InChIInChI=1S/C7H13NO2S/c1-6(9)8(2)5-3-4-7(10)11/h3-5H2,1-2H3,(H,10,11)
InChIKeyAGBRHLSVDOVJIU-UHFFFAOYSA-N
XLogP0.70
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.70
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(methyl)amino]butanethioic S-acid?
The IUPAC name of 4-[acetyl(methyl)amino]butanethioic S-acid (CID 57184928) is 4-[acetyl(methyl)amino]butanethioic S-acid.
What is the SMILES notation for 4-[acetyl(methyl)amino]butanethioic S-acid?
The canonical SMILES for 4-[acetyl(methyl)amino]butanethioic S-acid is CC(=O)N(C)CCCC(=O)S.
What is the InChIKey of 4-[acetyl(methyl)amino]butanethioic S-acid?
The InChIKey is AGBRHLSVDOVJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-6(9)8(2)5-3-4-7(10)11/h3-5H2,1-2H3,(H,10,11).
What are the key properties of 4-[acetyl(methyl)amino]butanethioic S-acid?
4-[acetyl(methyl)amino]butanethioic S-acid has a molecular weight of 175.25 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(methyl)amino]butanethioic S-acid is sourced from PubChem (CID 57184928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).