1-methyl-3-(propylsulfanylmethyl)piperazine

C9H20N2S — CID 117034417

IUPAC1-methyl-3-(propylsulfanylmethyl)piperazine
SMILESCCCSCC1CN(C)CCN1
InChIInChI=1S/C9H20N2S/c1-3-6-12-8-9-7-11(2)5-4-10-9/h9-10H,3-8H2,1-2H3
InChIKeyCDTPZMIWCMZDDR-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.03
Rot. Bonds4

About 1-methyl-3-(propylsulfanylmethyl)piperazine

1-methyl-3-(propylsulfanylmethyl)piperazine (PubChem CID 117034417) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 1-methyl-3-(propylsulfanylmethyl)piperazine.

Molecular Properties

Compound Name1-methyl-3-(propylsulfanylmethyl)piperazine
PubChem CID117034417
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name1-methyl-3-(propylsulfanylmethyl)piperazine
SMILESCCCSCC1CN(C)CCN1
InChIInChI=1S/C9H20N2S/c1-3-6-12-8-9-7-11(2)5-4-10-9/h9-10H,3-8H2,1-2H3
InChIKeyCDTPZMIWCMZDDR-UHFFFAOYSA-N
XLogP1.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(propylsulfanylmethyl)piperazine?
The IUPAC name of 1-methyl-3-(propylsulfanylmethyl)piperazine (CID 117034417) is 1-methyl-3-(propylsulfanylmethyl)piperazine.
What is the SMILES notation for 1-methyl-3-(propylsulfanylmethyl)piperazine?
The canonical SMILES for 1-methyl-3-(propylsulfanylmethyl)piperazine is CCCSCC1CN(C)CCN1.
What is the InChIKey of 1-methyl-3-(propylsulfanylmethyl)piperazine?
The InChIKey is CDTPZMIWCMZDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-3-6-12-8-9-7-11(2)5-4-10-9/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-methyl-3-(propylsulfanylmethyl)piperazine?
1-methyl-3-(propylsulfanylmethyl)piperazine has a molecular weight of 188.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(propylsulfanylmethyl)piperazine is sourced from PubChem (CID 117034417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).