(2S)-2-(methylamino)-4-sulfanylbutanal

C5H11NOS — CID 54280108

IUPAC(2S)-2-(methylamino)-4-sulfanylbutanal
SMILESCN[C@H](C=O)CCS
InChIInChI=1S/C5H11NOS/c1-6-5(4-7)2-3-8/h4-6,8H,2-3H2,1H3/t5-/m0/s1
InChIKeySQRLOHXUUWOMGT-YFKPBYRVSA-N
MW133.22 g/mol
LogP0.09
Rot. Bonds4

About (2S)-2-(methylamino)-4-sulfanylbutanal

(2S)-2-(methylamino)-4-sulfanylbutanal (PubChem CID 54280108) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is (2S)-2-(methylamino)-4-sulfanylbutanal.

Molecular Properties

Compound Name(2S)-2-(methylamino)-4-sulfanylbutanal
PubChem CID54280108
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC Name(2S)-2-(methylamino)-4-sulfanylbutanal
SMILESCN[C@H](C=O)CCS
InChIInChI=1S/C5H11NOS/c1-6-5(4-7)2-3-8/h4-6,8H,2-3H2,1H3/t5-/m0/s1
InChIKeySQRLOHXUUWOMGT-YFKPBYRVSA-N
XLogP0.09
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 50.09
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 (2S)-2-(methylamino)-4-sulfanylbutanal?
The IUPAC name of (2S)-2-(methylamino)-4-sulfanylbutanal (CID 54280108) is (2S)-2-(methylamino)-4-sulfanylbutanal.
What is the SMILES notation for (2S)-2-(methylamino)-4-sulfanylbutanal?
The canonical SMILES for (2S)-2-(methylamino)-4-sulfanylbutanal is CN[C@H](C=O)CCS.
What is the InChIKey of (2S)-2-(methylamino)-4-sulfanylbutanal?
The InChIKey is SQRLOHXUUWOMGT-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H11NOS/c1-6-5(4-7)2-3-8/h4-6,8H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-4-sulfanylbutanal?
(2S)-2-(methylamino)-4-sulfanylbutanal has a molecular weight of 133.22 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-4-sulfanylbutanal is sourced from PubChem (CID 54280108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).