2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol

C12H26N2S2 — CID 15719170

IUPAC2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol
SMILESCC(C)(S)CN1CCN(CC(C)(C)S)CC1
InChIInChI=1S/C12H26N2S2/c1-11(2,15)9-13-5-7-14(8-6-13)10-12(3,4)16/h15-16H,5-10H2,1-4H3
InChIKeyYFQFJYPGGDNOIQ-UHFFFAOYSA-N
MW262.49 g/mol
LogP2.02
Rot. Bonds4

About 2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol

2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol (PubChem CID 15719170) has the molecular formula C12H26N2S2 and a molecular weight of 262.49 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol
PubChem CID15719170
Molecular FormulaC12H26N2S2
Molecular Weight262.49 g/mol
Exact Mass262.15
IUPAC Name2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol
SMILESCC(C)(S)CN1CCN(CC(C)(C)S)CC1
InChIInChI=1S/C12H26N2S2/c1-11(2,15)9-13-5-7-14(8-6-13)10-12(3,4)16/h15-16H,5-10H2,1-4H3
InChIKeyYFQFJYPGGDNOIQ-UHFFFAOYSA-N
XLogP2.02
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol?
The IUPAC name of 2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol (CID 15719170) is 2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol.
What is the SMILES notation for 2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol?
The canonical SMILES for 2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol is CC(C)(S)CN1CCN(CC(C)(C)S)CC1.
What is the InChIKey of 2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol?
The InChIKey is YFQFJYPGGDNOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S2/c1-11(2,15)9-13-5-7-14(8-6-13)10-12(3,4)16/h15-16H,5-10H2,1-4H3.
What are the key properties of 2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol?
2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol has a molecular weight of 262.49 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]propane-2-thiol is sourced from PubChem (CID 15719170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).