3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one

C13H22N2OS — CID 97052149

IUPAC3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN([C@@H]2CCSC2)CC1
InChIInChI=1S/C13H22N2OS/c1-11(2)9-13(16)15-6-4-14(5-7-15)12-3-8-17-10-12/h9,12H,3-8,10H2,1-2H3/t12-/m1/s1
InChIKeyVQZNWNFTNKDFGY-GFCCVEGCSA-N
MW254.40 g/mol
LogP1.60
Rot. Bonds2

About 3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one

3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 97052149) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID97052149
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN([C@@H]2CCSC2)CC1
InChIInChI=1S/C13H22N2OS/c1-11(2)9-13(16)15-6-4-14(5-7-15)12-3-8-17-10-12/h9,12H,3-8,10H2,1-2H3/t12-/m1/s1
InChIKeyVQZNWNFTNKDFGY-GFCCVEGCSA-N
XLogP1.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one (CID 97052149) is 3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCN([C@@H]2CCSC2)CC1.
What is the InChIKey of 3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is VQZNWNFTNKDFGY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-11(2)9-13(16)15-6-4-14(5-7-15)12-3-8-17-10-12/h9,12H,3-8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one?
3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 254.40 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(3R)-thiolan-3-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 97052149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).