1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one

C12H24N2O2S — CID 95340577

IUPAC1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCC[C@H](O)CN1CCN(C(=O)CCSC)CC1
InChIInChI=1S/C12H24N2O2S/c1-3-11(15)10-13-5-7-14(8-6-13)12(16)4-9-17-2/h11,15H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyQUWNNXUUCMJZLY-NSHDSACASA-N
MW260.40 g/mol
LogP0.65
Rot. Bonds6

About 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one

1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 95340577) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID95340577
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCC[C@H](O)CN1CCN(C(=O)CCSC)CC1
InChIInChI=1S/C12H24N2O2S/c1-3-11(15)10-13-5-7-14(8-6-13)12(16)4-9-17-2/h11,15H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyQUWNNXUUCMJZLY-NSHDSACASA-N
XLogP0.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-oxopropyl]acetamide
CID 95613274
1-[4-(2-hydroxybutyl)piperazin-1-yl]-2-methoxyethanone
CID 111105931
3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 9117242
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95613223
3-(2-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]propan-1-one
CID 95351563
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95348965
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 95345615
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95340534
2-(4-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95337967
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
(2S)-2-ethoxy-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]butan-1-one
CID 95613590
(2S)-2-ethoxy-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]butan-1-one
CID 95613591

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one (CID 95340577) is 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one is CC[C@H](O)CN1CCN(C(=O)CCSC)CC1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is QUWNNXUUCMJZLY-NSHDSACASA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-3-11(15)10-13-5-7-14(8-6-13)12(16)4-9-17-2/h11,15H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one?
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 260.40 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 95340577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).