3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine

C12H24N2S — CID 80725054

IUPAC3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine
SMILESCC1(C)CN(CC2(C)CCCS2)CCN1
InChIInChI=1S/C12H24N2S/c1-11(2)9-14(7-6-13-11)10-12(3)5-4-8-15-12/h13H,4-10H2,1-3H3
InChIKeyMCZKSFKQDSBDNB-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.96
Rot. Bonds2

About 3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine

3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine (PubChem CID 80725054) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine
PubChem CID80725054
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine
SMILESCC1(C)CN(CC2(C)CCCS2)CCN1
InChIInChI=1S/C12H24N2S/c1-11(2)9-14(7-6-13-11)10-12(3)5-4-8-15-12/h13H,4-10H2,1-3H3
InChIKeyMCZKSFKQDSBDNB-UHFFFAOYSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
The IUPAC name of 3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine (CID 80725054) is 3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine.
What is the SMILES notation for 3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
The canonical SMILES for 3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine is CC1(C)CN(CC2(C)CCCS2)CCN1.
What is the InChIKey of 3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
The InChIKey is MCZKSFKQDSBDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-11(2)9-14(7-6-13-11)10-12(3)5-4-8-15-12/h13H,4-10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine?
3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine has a molecular weight of 228.40 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2-methylthiolan-2-yl)methyl]piperazine is sourced from PubChem (CID 80725054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).