2-(4-methylpiperazin-1-yl)ethanethiol

C7H16N2S — CID 10344862

IUPAC2-(4-methylpiperazin-1-yl)ethanethiol
SMILESCN1CCN(CCS)CC1
InChIInChI=1S/C7H16N2S/c1-8-2-4-9(5-3-8)6-7-10/h10H,2-7H2,1H3
InChIKeyGKXASWWKVLIZQU-UHFFFAOYSA-N
MW160.29 g/mol
LogP0.16
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)ethanethiol

2-(4-methylpiperazin-1-yl)ethanethiol (PubChem CID 10344862) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethanethiol
PubChem CID10344862
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name2-(4-methylpiperazin-1-yl)ethanethiol
SMILESCN1CCN(CCS)CC1
InChIInChI=1S/C7H16N2S/c1-8-2-4-9(5-3-8)6-7-10/h10H,2-7H2,1H3
InChIKeyGKXASWWKVLIZQU-UHFFFAOYSA-N
XLogP0.16
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-methylpiperazin-1-yl)ethanethiol?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethanethiol (CID 10344862) is 2-(4-methylpiperazin-1-yl)ethanethiol.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethanethiol?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethanethiol is CN1CCN(CCS)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethanethiol?
The InChIKey is GKXASWWKVLIZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-8-2-4-9(5-3-8)6-7-10/h10H,2-7H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethanethiol?
2-(4-methylpiperazin-1-yl)ethanethiol has a molecular weight of 160.29 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethanethiol is sourced from PubChem (CID 10344862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).