2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol

C8H18N2S2 — CID 3047920

IUPAC2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol
SMILESCN1CCN(CSCCS)CC1
InChIInChI=1S/C8H18N2S2/c1-9-2-4-10(5-3-9)8-12-7-6-11/h11H,2-8H2,1H3
InChIKeyOBELHRUDDFCSCA-UHFFFAOYSA-N
MW206.38 g/mol
LogP0.85
Rot. Bonds4

About 2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol

2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol (PubChem CID 3047920) has the molecular formula C8H18N2S2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol
PubChem CID3047920
Molecular FormulaC8H18N2S2
Molecular Weight206.38 g/mol
Exact Mass206.09
IUPAC Name2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol
SMILESCN1CCN(CSCCS)CC1
InChIInChI=1S/C8H18N2S2/c1-9-2-4-10(5-3-9)8-12-7-6-11/h11H,2-8H2,1H3
InChIKeyOBELHRUDDFCSCA-UHFFFAOYSA-N
XLogP0.85
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol (CID 3047920) is 2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol is CN1CCN(CSCCS)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol?
The InChIKey is OBELHRUDDFCSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S2/c1-9-2-4-10(5-3-9)8-12-7-6-11/h11H,2-8H2,1H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol?
2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol has a molecular weight of 206.38 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methylsulfanyl]ethanethiol is sourced from PubChem (CID 3047920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).