2-amino-4-ethylsulfanylbutanal

C6H13NOS — CID 167138270

IUPAC2-amino-4-ethylsulfanylbutanal
SMILESCCSCCC(N)C=O
InChIInChI=1S/C6H13NOS/c1-2-9-4-3-6(7)5-8/h5-6H,2-4,7H2,1H3
InChIKeyBVIGBLHEAKGNRK-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.66
Rot. Bonds5

About 2-amino-4-ethylsulfanylbutanal

2-amino-4-ethylsulfanylbutanal (PubChem CID 167138270) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 2-amino-4-ethylsulfanylbutanal.

Molecular Properties

Compound Name2-amino-4-ethylsulfanylbutanal
PubChem CID167138270
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name2-amino-4-ethylsulfanylbutanal
SMILESCCSCCC(N)C=O
InChIInChI=1S/C6H13NOS/c1-2-9-4-3-6(7)5-8/h5-6H,2-4,7H2,1H3
InChIKeyBVIGBLHEAKGNRK-UHFFFAOYSA-N
XLogP0.66
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopentanal;ethane;molecular hydrogen
CID 177242224
4-ethylsulfanylbutane-1,2-diamine
CID 116503979
2-aminooctanal
CID 54076326
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
2-amino-5-ethylsulfanyl-3-hydroxypentanoic acid
CID 116504445
(2R)-2-amino-3-methylsulfanylpropanal
CID 56634175
2-amino-4-bromobutanal
CID 91331444
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
(2S)-2-amino-4-(dimethylamino)butanal
CID 88906028
bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
CID 87886710
(2R)-2-amino-3-(2-aminoethylsulfanyl)propanal
CID 18645547
(2S)-2-amino-4-methylsulfonylbutanal
CID 87872241

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethylsulfanylbutanal?
The IUPAC name of 2-amino-4-ethylsulfanylbutanal (CID 167138270) is 2-amino-4-ethylsulfanylbutanal.
What is the SMILES notation for 2-amino-4-ethylsulfanylbutanal?
The canonical SMILES for 2-amino-4-ethylsulfanylbutanal is CCSCCC(N)C=O.
What is the InChIKey of 2-amino-4-ethylsulfanylbutanal?
The InChIKey is BVIGBLHEAKGNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-2-9-4-3-6(7)5-8/h5-6H,2-4,7H2,1H3.
What are the key properties of 2-amino-4-ethylsulfanylbutanal?
2-amino-4-ethylsulfanylbutanal has a molecular weight of 147.24 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethylsulfanylbutanal is sourced from PubChem (CID 167138270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).