(2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one

C9H14N4OS — CID 94205666

IUPAC(2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCSCC1)n1cncn1
InChIInChI=1S/C9H14N4OS/c1-8(13-7-10-6-11-13)9(14)12-2-4-15-5-3-12/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyRWSYPWZTHUWMCJ-QMMMGPOBSA-N
MW226.30 g/mol
LogP0.41
Rot. Bonds2

About (2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 94205666) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is (2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID94205666
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name(2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCSCC1)n1cncn1
InChIInChI=1S/C9H14N4OS/c1-8(13-7-10-6-11-13)9(14)12-2-4-15-5-3-12/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyRWSYPWZTHUWMCJ-QMMMGPOBSA-N
XLogP0.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one (CID 94205666) is (2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCSCC1)n1cncn1.
What is the InChIKey of (2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is RWSYPWZTHUWMCJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-8(13-7-10-6-11-13)9(14)12-2-4-15-5-3-12/h6-8H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 226.30 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 94205666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).