1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol

C11H24N2O2S2 — CID 135200121

IUPAC1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol
SMILESCC(S)N1CCN(CCS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C11H24N2O2S2/c1-10(2)17(14,15)9-8-12-4-6-13(7-5-12)11(3)16/h10-11,16H,4-9H2,1-3H3
InChIKeyDYVOHGNHXQLVOH-UHFFFAOYSA-N
MW280.46 g/mol
LogP0.70
Rot. Bonds5

About 1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol

1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol (PubChem CID 135200121) has the molecular formula C11H24N2O2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol
PubChem CID135200121
Molecular FormulaC11H24N2O2S2
Molecular Weight280.46 g/mol
Exact Mass280.13
IUPAC Name1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol
SMILESCC(S)N1CCN(CCS(=O)(=O)C(C)C)CC1
InChIInChI=1S/C11H24N2O2S2/c1-10(2)17(14,15)9-8-12-4-6-13(7-5-12)11(3)16/h10-11,16H,4-9H2,1-3H3
InChIKeyDYVOHGNHXQLVOH-UHFFFAOYSA-N
XLogP0.70
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol?
The IUPAC name of 1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol (CID 135200121) is 1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol.
What is the SMILES notation for 1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol?
The canonical SMILES for 1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol is CC(S)N1CCN(CCS(=O)(=O)C(C)C)CC1.
What is the InChIKey of 1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol?
The InChIKey is DYVOHGNHXQLVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S2/c1-10(2)17(14,15)9-8-12-4-6-13(7-5-12)11(3)16/h10-11,16H,4-9H2,1-3H3.
What are the key properties of 1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol?
1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol has a molecular weight of 280.46 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]ethanethiol is sourced from PubChem (CID 135200121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).