ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate

C15H20N2O3S — CID 675022

IUPACethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C15H20N2O3S/c1-2-20-15(19)17-10-8-16(9-11-17)14(18)12-21-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyFLGVDJSZZYYMFE-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.08
Rot. Bonds4

About ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate

ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate (PubChem CID 675022) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate
PubChem CID675022
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C15H20N2O3S/c1-2-20-15(19)17-10-8-16(9-11-17)14(18)12-21-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyFLGVDJSZZYYMFE-UHFFFAOYSA-N
XLogP2.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate (CID 675022) is ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate?
The InChIKey is FLGVDJSZZYYMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-20-15(19)17-10-8-16(9-11-17)14(18)12-21-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3.
What are the key properties of ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate?
ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-phenylsulfanylacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 675022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).