3-amino-2-methylsulfanylpropanal

C4H9NOS — CID 147057489

IUPAC3-amino-2-methylsulfanylpropanal
SMILESCSC(C=O)CN
InChIInChI=1S/C4H9NOS/c1-7-4(2-5)3-6/h3-4H,2,5H2,1H3
InChIKeyBCNCYNBHJPYBGN-UHFFFAOYSA-N
MW119.19 g/mol
LogP-0.12
Rot. Bonds3

About 3-amino-2-methylsulfanylpropanal

3-amino-2-methylsulfanylpropanal (PubChem CID 147057489) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is 3-amino-2-methylsulfanylpropanal.

Molecular Properties

Compound Name3-amino-2-methylsulfanylpropanal
PubChem CID147057489
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC Name3-amino-2-methylsulfanylpropanal
SMILESCSC(C=O)CN
InChIInChI=1S/C4H9NOS/c1-7-4(2-5)3-6/h3-4H,2,5H2,1H3
InChIKeyBCNCYNBHJPYBGN-UHFFFAOYSA-N
XLogP-0.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-methylsulfanylpropanal
CID 56634175
(1-amino-3-oxopropan-2-yl)-trimethylazanium
CID 174760180
(2S)-2-(aminomethyl)-3,3,3-trifluoropropanal
CID 155001626
(2S)-2-tert-butylsulfanylpentanal
CID 11084379
(2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal
CID 173481918
2-(methylamino)-2-methylsulfanylacetaldehyde
CID 19837866
2-(diaminomethyl)hexanal
CID 174437838
2-aminoethanol;2-hydroxypropanal
CID 88787093
2-amino-1-tritioethanone
CID 123742496
aminomethyl-dihydroxy-methylphosphanium
CID 6395030
2-(aminomethyl)-4-methoxypentanal
CID 142040196
diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methylsulfanylpropanal?
The IUPAC name of 3-amino-2-methylsulfanylpropanal (CID 147057489) is 3-amino-2-methylsulfanylpropanal.
What is the SMILES notation for 3-amino-2-methylsulfanylpropanal?
The canonical SMILES for 3-amino-2-methylsulfanylpropanal is CSC(C=O)CN.
What is the InChIKey of 3-amino-2-methylsulfanylpropanal?
The InChIKey is BCNCYNBHJPYBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS/c1-7-4(2-5)3-6/h3-4H,2,5H2,1H3.
What are the key properties of 3-amino-2-methylsulfanylpropanal?
3-amino-2-methylsulfanylpropanal has a molecular weight of 119.19 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methylsulfanylpropanal is sourced from PubChem (CID 147057489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).