2-(aziridin-1-ylmethylsulfanyl)propanoate

C6H10NO2S- — CID 57373574

IUPAC2-(aziridin-1-ylmethylsulfanyl)propanoate
SMILESCC(SCN1CC1)C(=O)[O-]
InChIInChI=1S/C6H11NO2S/c1-5(6(8)9)10-4-7-2-3-7/h5H,2-4H2,1H3,(H,8,9)/p-1
InChIKeyLBAFGUBIZQYYSI-UHFFFAOYSA-M
MW160.22 g/mol
LogP-0.87
Rot. Bonds4

About 2-(aziridin-1-ylmethylsulfanyl)propanoate

2-(aziridin-1-ylmethylsulfanyl)propanoate (PubChem CID 57373574) has the molecular formula C6H10NO2S- and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-(aziridin-1-ylmethylsulfanyl)propanoate.

Molecular Properties

Compound Name2-(aziridin-1-ylmethylsulfanyl)propanoate
PubChem CID57373574
Molecular FormulaC6H10NO2S-
Molecular Weight160.22 g/mol
Exact Mass160.04
IUPAC Name2-(aziridin-1-ylmethylsulfanyl)propanoate
SMILESCC(SCN1CC1)C(=O)[O-]
InChIInChI=1S/C6H11NO2S/c1-5(6(8)9)10-4-7-2-3-7/h5H,2-4H2,1H3,(H,8,9)/p-1
InChIKeyLBAFGUBIZQYYSI-UHFFFAOYSA-M
XLogP-0.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-ylmethylsulfanyl)propanoate?
The IUPAC name of 2-(aziridin-1-ylmethylsulfanyl)propanoate (CID 57373574) is 2-(aziridin-1-ylmethylsulfanyl)propanoate.
What is the SMILES notation for 2-(aziridin-1-ylmethylsulfanyl)propanoate?
The canonical SMILES for 2-(aziridin-1-ylmethylsulfanyl)propanoate is CC(SCN1CC1)C(=O)[O-].
What is the InChIKey of 2-(aziridin-1-ylmethylsulfanyl)propanoate?
The InChIKey is LBAFGUBIZQYYSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO2S/c1-5(6(8)9)10-4-7-2-3-7/h5H,2-4H2,1H3,(H,8,9)/p-1.
What are the key properties of 2-(aziridin-1-ylmethylsulfanyl)propanoate?
2-(aziridin-1-ylmethylsulfanyl)propanoate has a molecular weight of 160.22 g/mol, XLogP of -0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-ylmethylsulfanyl)propanoate is sourced from PubChem (CID 57373574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).