(2S)-2-amino-3-methyl-4-sulfanylbutanal

C5H11NOS — CID 87494692

IUPAC(2S)-2-amino-3-methyl-4-sulfanylbutanal
SMILESCC(CS)[C@H](N)C=O
InChIInChI=1S/C5H11NOS/c1-4(3-8)5(6)2-7/h2,4-5,8H,3,6H2,1H3/t4?,5-/m1/s1
InChIKeyDDDFZAGQKWVIRK-BRJRFNKRSA-N
MW133.22 g/mol
LogP0.08
Rot. Bonds3

About (2S)-2-amino-3-methyl-4-sulfanylbutanal

(2S)-2-amino-3-methyl-4-sulfanylbutanal (PubChem CID 87494692) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-4-sulfanylbutanal.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-4-sulfanylbutanal
PubChem CID87494692
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC Name(2S)-2-amino-3-methyl-4-sulfanylbutanal
SMILESCC(CS)[C@H](N)C=O
InChIInChI=1S/C5H11NOS/c1-4(3-8)5(6)2-7/h2,4-5,8H,3,6H2,1H3/t4?,5-/m1/s1
InChIKeyDDDFZAGQKWVIRK-BRJRFNKRSA-N
XLogP0.08
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 50.08
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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Related Compounds

(2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal
CID 173481918
(2R)-2-amino-3-methylbutanal;ethane
CID 158862704
2,3-dimethylbutane-1-thiol
CID 19937219
(2S,3R,4S,5R)-2-amino-3,4,5-trihydroxyhexanal
CID 5460919
(2S,3R,4R)-2-amino-3,4,5-trihydroxyhexanal
CID 131227229
(2R,3R,4S,5R,7R,8R,9R,10R)-2-amino-3,4,5,7,8,9,10-heptahydroxyundecanedial
CID 21126222
2-amino-5-methoxy-3-sulfanylpentanal
CID 174251334
(2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 87346083
2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide
CID 173010831
N-(1-sulfanylpropan-2-yl)formamide
CID 165129664
(2R,3R)-2-hydroxy-3-methylpentanal
CID 89028923
(2S)-3-amino-2-methyl-3-(methylamino)propanal
CID 163566594

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-4-sulfanylbutanal?
The IUPAC name of (2S)-2-amino-3-methyl-4-sulfanylbutanal (CID 87494692) is (2S)-2-amino-3-methyl-4-sulfanylbutanal.
What is the SMILES notation for (2S)-2-amino-3-methyl-4-sulfanylbutanal?
The canonical SMILES for (2S)-2-amino-3-methyl-4-sulfanylbutanal is CC(CS)[C@H](N)C=O.
What is the InChIKey of (2S)-2-amino-3-methyl-4-sulfanylbutanal?
The InChIKey is DDDFZAGQKWVIRK-BRJRFNKRSA-N. The full InChI is InChI=1S/C5H11NOS/c1-4(3-8)5(6)2-7/h2,4-5,8H,3,6H2,1H3/t4?,5-/m1/s1.
What are the key properties of (2S)-2-amino-3-methyl-4-sulfanylbutanal?
(2S)-2-amino-3-methyl-4-sulfanylbutanal has a molecular weight of 133.22 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-4-sulfanylbutanal is sourced from PubChem (CID 87494692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).