3-[2-(3-oxopropylsulfanyl)ethylamino]propanal

C8H15NO2S — CID 87524711

IUPAC3-[2-(3-oxopropylsulfanyl)ethylamino]propanal
SMILESO=CCCNCCSCCC=O
InChIInChI=1S/C8H15NO2S/c10-5-1-3-9-4-8-12-7-2-6-11/h5-6,9H,1-4,7-8H2
InChIKeyCJNWWDSYTLTJMB-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.49
Rot. Bonds9

About 3-[2-(3-oxopropylsulfanyl)ethylamino]propanal

3-[2-(3-oxopropylsulfanyl)ethylamino]propanal (PubChem CID 87524711) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 3-[2-(3-oxopropylsulfanyl)ethylamino]propanal.

Molecular Properties

Compound Name3-[2-(3-oxopropylsulfanyl)ethylamino]propanal
PubChem CID87524711
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name3-[2-(3-oxopropylsulfanyl)ethylamino]propanal
SMILESO=CCCNCCSCCC=O
InChIInChI=1S/C8H15NO2S/c10-5-1-3-9-4-8-12-7-2-6-11/h5-6,9H,1-4,7-8H2
InChIKeyCJNWWDSYTLTJMB-UHFFFAOYSA-N
XLogP0.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxopropylsulfanyl)ethylamino]propanal?
The IUPAC name of 3-[2-(3-oxopropylsulfanyl)ethylamino]propanal (CID 87524711) is 3-[2-(3-oxopropylsulfanyl)ethylamino]propanal.
What is the SMILES notation for 3-[2-(3-oxopropylsulfanyl)ethylamino]propanal?
The canonical SMILES for 3-[2-(3-oxopropylsulfanyl)ethylamino]propanal is O=CCCNCCSCCC=O.
What is the InChIKey of 3-[2-(3-oxopropylsulfanyl)ethylamino]propanal?
The InChIKey is CJNWWDSYTLTJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c10-5-1-3-9-4-8-12-7-2-6-11/h5-6,9H,1-4,7-8H2.
What are the key properties of 3-[2-(3-oxopropylsulfanyl)ethylamino]propanal?
3-[2-(3-oxopropylsulfanyl)ethylamino]propanal has a molecular weight of 189.28 g/mol, XLogP of 0.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxopropylsulfanyl)ethylamino]propanal is sourced from PubChem (CID 87524711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).