ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate

C15H22N2O2S — CID 3042118

IUPACethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccccc2SC)CC1
InChIInChI=1S/C15H22N2O2S/c1-3-19-15(18)17-10-8-16(9-11-17)12-13-6-4-5-7-14(13)20-2/h4-7H,3,8-12H2,1-2H3
InChIKeySMECQDNFRRMZCS-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.68
Rot. Bonds4

About ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 3042118) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate
PubChem CID3042118
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nameethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccccc2SC)CC1
InChIInChI=1S/C15H22N2O2S/c1-3-19-15(18)17-10-8-16(9-11-17)12-13-6-4-5-7-14(13)20-2/h4-7H,3,8-12H2,1-2H3
InChIKeySMECQDNFRRMZCS-UHFFFAOYSA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate (CID 3042118) is ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccccc2SC)CC1.
What is the InChIKey of ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is SMECQDNFRRMZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-19-15(18)17-10-8-16(9-11-17)12-13-6-4-5-7-14(13)20-2/h4-7H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 294.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylsulfanylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 3042118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).