2-(methylamino)-3-sulfanylpropanal

C4H9NOS — CID 19602405

IUPAC2-(methylamino)-3-sulfanylpropanal
SMILESCNC(C=O)CS
InChIInChI=1S/C4H9NOS/c1-5-4(2-6)3-7/h2,4-5,7H,3H2,1H3
InChIKeyFQPAEEIJTFMYPY-UHFFFAOYSA-N
MW119.19 g/mol
LogP-0.30
Rot. Bonds3

About 2-(methylamino)-3-sulfanylpropanal

2-(methylamino)-3-sulfanylpropanal (PubChem CID 19602405) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is 2-(methylamino)-3-sulfanylpropanal.

Molecular Properties

Compound Name2-(methylamino)-3-sulfanylpropanal
PubChem CID19602405
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC Name2-(methylamino)-3-sulfanylpropanal
SMILESCNC(C=O)CS
InChIInChI=1S/C4H9NOS/c1-5-4(2-6)3-7/h2,4-5,7H,3H2,1H3
InChIKeyFQPAEEIJTFMYPY-UHFFFAOYSA-N
XLogP-0.30
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-sulfanylpropanal?
The IUPAC name of 2-(methylamino)-3-sulfanylpropanal (CID 19602405) is 2-(methylamino)-3-sulfanylpropanal.
What is the SMILES notation for 2-(methylamino)-3-sulfanylpropanal?
The canonical SMILES for 2-(methylamino)-3-sulfanylpropanal is CNC(C=O)CS.
What is the InChIKey of 2-(methylamino)-3-sulfanylpropanal?
The InChIKey is FQPAEEIJTFMYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS/c1-5-4(2-6)3-7/h2,4-5,7H,3H2,1H3.
What are the key properties of 2-(methylamino)-3-sulfanylpropanal?
2-(methylamino)-3-sulfanylpropanal has a molecular weight of 119.19 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-sulfanylpropanal is sourced from PubChem (CID 19602405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).