(3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine

C13H20N2S — CID 58996610

IUPAC(3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine
SMILESCC[C@H]1CN(c2ccccc2SC)CCN1
InChIInChI=1S/C13H20N2S/c1-3-11-10-15(9-8-14-11)12-6-4-5-7-13(12)16-2/h4-7,11,14H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyKQBLJJUZOQCZEM-NSHDSACASA-N
MW236.38 g/mol
LogP2.60
Rot. Bonds3

About (3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine

(3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine (PubChem CID 58996610) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is (3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine.

Molecular Properties

Compound Name(3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine
PubChem CID58996610
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name(3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine
SMILESCC[C@H]1CN(c2ccccc2SC)CCN1
InChIInChI=1S/C13H20N2S/c1-3-11-10-15(9-8-14-11)12-6-4-5-7-13(12)16-2/h4-7,11,14H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyKQBLJJUZOQCZEM-NSHDSACASA-N
XLogP2.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine?
The IUPAC name of (3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine (CID 58996610) is (3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine.
What is the SMILES notation for (3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine?
The canonical SMILES for (3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine is CC[C@H]1CN(c2ccccc2SC)CCN1.
What is the InChIKey of (3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine?
The InChIKey is KQBLJJUZOQCZEM-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2S/c1-3-11-10-15(9-8-14-11)12-6-4-5-7-13(12)16-2/h4-7,11,14H,3,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine?
(3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine has a molecular weight of 236.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine is sourced from PubChem (CID 58996610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).