methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium

C9H21N2S+ — CID 163545629

IUPACmethyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium
SMILESC[SH+]CCCN1CCN(C)CC1
InChIInChI=1S/C9H20N2S/c1-10-5-7-11(8-6-10)4-3-9-12-2/h3-9H2,1-2H3/p+1
InChIKeyFEUGALVUZSBIDW-UHFFFAOYSA-O
MW189.35 g/mol
LogP0.07
Rot. Bonds4

About methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium

methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium (PubChem CID 163545629) has the molecular formula C9H21N2S+ and a molecular weight of 189.35 g/mol. Its IUPAC name is methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium.

Molecular Properties

Compound Namemethyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium
PubChem CID163545629
Molecular FormulaC9H21N2S+
Molecular Weight189.35 g/mol
Exact Mass189.14
IUPAC Namemethyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium
SMILESC[SH+]CCCN1CCN(C)CC1
InChIInChI=1S/C9H20N2S/c1-10-5-7-11(8-6-10)4-3-9-12-2/h3-9H2,1-2H3/p+1
InChIKeyFEUGALVUZSBIDW-UHFFFAOYSA-O
XLogP0.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.35
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium?
The IUPAC name of methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium (CID 163545629) is methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium.
What is the SMILES notation for methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium?
The canonical SMILES for methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium is C[SH+]CCCN1CCN(C)CC1.
What is the InChIKey of methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium?
The InChIKey is FEUGALVUZSBIDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H20N2S/c1-10-5-7-11(8-6-10)4-3-9-12-2/h3-9H2,1-2H3/p+1.
What are the key properties of methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium?
methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium has a molecular weight of 189.35 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfanium is sourced from PubChem (CID 163545629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).