1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine

C18H30N2OS — CID 172620509

IUPAC1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine
SMILESCCCCN1CCNC(COc2ccc(C(C)SC)cc2)C1
InChIInChI=1S/C18H30N2OS/c1-4-5-11-20-12-10-19-17(13-20)14-21-18-8-6-16(7-9-18)15(2)22-3/h6-9,15,17,19H,4-5,10-14H2,1-3H3
InChIKeyVGWHHDZEHPXVIQ-UHFFFAOYSA-N
MW322.52 g/mol
LogP3.56
Rot. Bonds8

About 1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine

1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine (PubChem CID 172620509) has the molecular formula C18H30N2OS and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine.

Molecular Properties

Compound Name1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine
PubChem CID172620509
Molecular FormulaC18H30N2OS
Molecular Weight322.52 g/mol
Exact Mass322.21
IUPAC Name1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine
SMILESCCCCN1CCNC(COc2ccc(C(C)SC)cc2)C1
InChIInChI=1S/C18H30N2OS/c1-4-5-11-20-12-10-19-17(13-20)14-21-18-8-6-16(7-9-18)15(2)22-3/h6-9,15,17,19H,4-5,10-14H2,1-3H3
InChIKeyVGWHHDZEHPXVIQ-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine?
The IUPAC name of 1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine (CID 172620509) is 1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine.
What is the SMILES notation for 1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine?
The canonical SMILES for 1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine is CCCCN1CCNC(COc2ccc(C(C)SC)cc2)C1.
What is the InChIKey of 1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine?
The InChIKey is VGWHHDZEHPXVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2OS/c1-4-5-11-20-12-10-19-17(13-20)14-21-18-8-6-16(7-9-18)15(2)22-3/h6-9,15,17,19H,4-5,10-14H2,1-3H3.
What are the key properties of 1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine?
1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine has a molecular weight of 322.52 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine is sourced from PubChem (CID 172620509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).