1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine

C16H24N2S — CID 80731277

IUPAC1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine
SMILESCC1(CN2CCNC(c3ccccc3)C2)CCCS1
InChIInChI=1S/C16H24N2S/c1-16(8-5-11-19-16)13-18-10-9-17-15(12-18)14-6-3-2-4-7-14/h2-4,6-7,15,17H,5,8-13H2,1H3
InChIKeySMXKJXCSZLOTHY-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.92
Rot. Bonds3

About 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine

1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine (PubChem CID 80731277) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine.

Molecular Properties

Compound Name1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine
PubChem CID80731277
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine
SMILESCC1(CN2CCNC(c3ccccc3)C2)CCCS1
InChIInChI=1S/C16H24N2S/c1-16(8-5-11-19-16)13-18-10-9-17-15(12-18)14-6-3-2-4-7-14/h2-4,6-7,15,17H,5,8-13H2,1H3
InChIKeySMXKJXCSZLOTHY-UHFFFAOYSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine?
The IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine (CID 80731277) is 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine.
What is the SMILES notation for 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine?
The canonical SMILES for 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine is CC1(CN2CCNC(c3ccccc3)C2)CCCS1.
What is the InChIKey of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine?
The InChIKey is SMXKJXCSZLOTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-16(8-5-11-19-16)13-18-10-9-17-15(12-18)14-6-3-2-4-7-14/h2-4,6-7,15,17H,5,8-13H2,1H3.
What are the key properties of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine?
1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine has a molecular weight of 276.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiolan-2-yl)methyl]-3-phenylpiperazine is sourced from PubChem (CID 80731277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).