methyl 4-(sulfanylamino)butanoate

C5H11NO2S — CID 59695415

IUPACmethyl 4-(sulfanylamino)butanoate
SMILESCOC(=O)CCCNS
InChIInChI=1S/C5H11NO2S/c1-8-5(7)3-2-4-6-9/h6,9H,2-4H2,1H3
InChIKeyZMGZOLHSFUXYRS-UHFFFAOYSA-N
MW149.22 g/mol
LogP0.37
Rot. Bonds4

About methyl 4-(sulfanylamino)butanoate

methyl 4-(sulfanylamino)butanoate (PubChem CID 59695415) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is methyl 4-(sulfanylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(sulfanylamino)butanoate
PubChem CID59695415
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Namemethyl 4-(sulfanylamino)butanoate
SMILESCOC(=O)CCCNS
InChIInChI=1S/C5H11NO2S/c1-8-5(7)3-2-4-6-9/h6,9H,2-4H2,1H3
InChIKeyZMGZOLHSFUXYRS-UHFFFAOYSA-N
XLogP0.37
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(sulfanylamino)butanoate?
The IUPAC name of methyl 4-(sulfanylamino)butanoate (CID 59695415) is methyl 4-(sulfanylamino)butanoate.
What is the SMILES notation for methyl 4-(sulfanylamino)butanoate?
The canonical SMILES for methyl 4-(sulfanylamino)butanoate is COC(=O)CCCNS.
What is the InChIKey of methyl 4-(sulfanylamino)butanoate?
The InChIKey is ZMGZOLHSFUXYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-8-5(7)3-2-4-6-9/h6,9H,2-4H2,1H3.
What are the key properties of methyl 4-(sulfanylamino)butanoate?
methyl 4-(sulfanylamino)butanoate has a molecular weight of 149.22 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(sulfanylamino)butanoate is sourced from PubChem (CID 59695415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).