2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone

C7H14N2O2S — CID 145342591

IUPAC2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CO)N1CCN(CS)CC1
InChIInChI=1S/C7H14N2O2S/c10-5-7(11)9-3-1-8(6-12)2-4-9/h10,12H,1-6H2
InChIKeyIJCNRSMVCGQWEH-UHFFFAOYSA-N
MW190.27 g/mol
LogP-0.99
Rot. Bonds2

About 2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone

2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone (PubChem CID 145342591) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone
PubChem CID145342591
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CO)N1CCN(CS)CC1
InChIInChI=1S/C7H14N2O2S/c10-5-7(11)9-3-1-8(6-12)2-4-9/h10,12H,1-6H2
InChIKeyIJCNRSMVCGQWEH-UHFFFAOYSA-N
XLogP-0.99
TPSA43.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-(4-sulfanylpiperazin-1-yl)ethanone
CID 129304677
2-hydroxy-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 130608896
1-(4-aminopiperazin-1-yl)-2-hydroxyethanone
CID 123367646
ethane;2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 145315809
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
CID 16769494
1-[4-(aminomethyl)piperidin-1-yl]-2-hydroxyethanone
CID 68628787
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone;propane
CID 153363552
2-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 20811818
1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944495
1-[2-[4-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]propan-2-one
CID 177358053
CID 178116967
CID 178116967
2-ethoxy-1-(4-propylpiperazin-1-yl)ethanone
CID 60708281

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone (CID 145342591) is 2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone is O=C(CO)N1CCN(CS)CC1.
What is the InChIKey of 2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone?
The InChIKey is IJCNRSMVCGQWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c10-5-7(11)9-3-1-8(6-12)2-4-9/h10,12H,1-6H2.
What are the key properties of 2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone?
2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone has a molecular weight of 190.27 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 145342591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).