(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one

C8H12N2OS2 — CID 23644717

IUPAC(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one
SMILESCSCC[C@H](N)C(=O)c1nccs1
InChIInChI=1S/C8H12N2OS2/c1-12-4-2-6(9)7(11)8-10-3-5-13-8/h3,5-6H,2,4,9H2,1H3/t6-/m0/s1
InChIKeyYWEWLHPJNUSPLP-LURJTMIESA-N
MW216.33 g/mol
LogP1.41
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one (PubChem CID 23644717) has the molecular formula C8H12N2OS2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one
PubChem CID23644717
Molecular FormulaC8H12N2OS2
Molecular Weight216.33 g/mol
Exact Mass216.04
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one
SMILESCSCC[C@H](N)C(=O)c1nccs1
InChIInChI=1S/C8H12N2OS2/c1-12-4-2-6(9)7(11)8-10-3-5-13-8/h3,5-6H,2,4,9H2,1H3/t6-/m0/s1
InChIKeyYWEWLHPJNUSPLP-LURJTMIESA-N
XLogP1.41
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one (CID 23644717) is (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one is CSCC[C@H](N)C(=O)c1nccs1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one?
The InChIKey is YWEWLHPJNUSPLP-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N2OS2/c1-12-4-2-6(9)7(11)8-10-3-5-13-8/h3,5-6H,2,4,9H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one has a molecular weight of 216.33 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 23644717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).