1-(1-aminoethylsulfanyl)ethyl formate

C5H11NO2S — CID 173239383

IUPAC1-(1-aminoethylsulfanyl)ethyl formate
SMILESCC(N)SC(C)OC=O
InChIInChI=1S/C5H11NO2S/c1-4(6)9-5(2)8-3-7/h3-5H,6H2,1-2H3
InChIKeyZMLPVWOGPRYZDT-UHFFFAOYSA-N
MW149.22 g/mol
LogP0.54
Rot. Bonds4

About 1-(1-aminoethylsulfanyl)ethyl formate

1-(1-aminoethylsulfanyl)ethyl formate (PubChem CID 173239383) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is 1-(1-aminoethylsulfanyl)ethyl formate.

Molecular Properties

Compound Name1-(1-aminoethylsulfanyl)ethyl formate
PubChem CID173239383
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Name1-(1-aminoethylsulfanyl)ethyl formate
SMILESCC(N)SC(C)OC=O
InChIInChI=1S/C5H11NO2S/c1-4(6)9-5(2)8-3-7/h3-5H,6H2,1-2H3
InChIKeyZMLPVWOGPRYZDT-UHFFFAOYSA-N
XLogP0.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoethylsulfanyl)ethyl formate?
The IUPAC name of 1-(1-aminoethylsulfanyl)ethyl formate (CID 173239383) is 1-(1-aminoethylsulfanyl)ethyl formate.
What is the SMILES notation for 1-(1-aminoethylsulfanyl)ethyl formate?
The canonical SMILES for 1-(1-aminoethylsulfanyl)ethyl formate is CC(N)SC(C)OC=O.
What is the InChIKey of 1-(1-aminoethylsulfanyl)ethyl formate?
The InChIKey is ZMLPVWOGPRYZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-4(6)9-5(2)8-3-7/h3-5H,6H2,1-2H3.
What are the key properties of 1-(1-aminoethylsulfanyl)ethyl formate?
1-(1-aminoethylsulfanyl)ethyl formate has a molecular weight of 149.22 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoethylsulfanyl)ethyl formate is sourced from PubChem (CID 173239383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).