2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone

C12H14ClFN2OS — CID 142202312

IUPAC2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone
SMILESO=C(CSc1ccc(F)cc1Cl)N1CCNCC1
InChIInChI=1S/C12H14ClFN2OS/c13-10-7-9(14)1-2-11(10)18-8-12(17)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2
InChIKeyISJIVIHDERKDNP-UHFFFAOYSA-N
MW288.77 g/mol
LogP2.00
Rot. Bonds3

About 2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone

2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone (PubChem CID 142202312) has the molecular formula C12H14ClFN2OS and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone
PubChem CID142202312
Molecular FormulaC12H14ClFN2OS
Molecular Weight288.77 g/mol
Exact Mass288.05
IUPAC Name2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone
SMILESO=C(CSc1ccc(F)cc1Cl)N1CCNCC1
InChIInChI=1S/C12H14ClFN2OS/c13-10-7-9(14)1-2-11(10)18-8-12(17)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2
InChIKeyISJIVIHDERKDNP-UHFFFAOYSA-N
XLogP2.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone (CID 142202312) is 2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone is O=C(CSc1ccc(F)cc1Cl)N1CCNCC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone?
The InChIKey is ISJIVIHDERKDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2OS/c13-10-7-9(14)1-2-11(10)18-8-12(17)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone?
2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone has a molecular weight of 288.77 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)sulfanyl-1-piperazin-1-ylethanone is sourced from PubChem (CID 142202312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).