2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C19H20ClFN2OS — CID 3567687

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20ClFN2OS/c20-18-4-2-1-3-15(18)13-25-14-19(24)23-11-9-22(10-12-23)17-7-5-16(21)6-8-17/h1-8H,9-14H2
InChIKeySSNOVBWYQARBSX-UHFFFAOYSA-N
MW378.90 g/mol
LogP4.06
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 3567687) has the molecular formula C19H20ClFN2OS and a molecular weight of 378.90 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID3567687
Molecular FormulaC19H20ClFN2OS
Molecular Weight378.90 g/mol
Exact Mass378.10
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20ClFN2OS/c20-18-4-2-1-3-15(18)13-25-14-19(24)23-11-9-22(10-12-23)17-7-5-16(21)6-8-17/h1-8H,9-14H2
InChIKeySSNOVBWYQARBSX-UHFFFAOYSA-N
XLogP4.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 3567687) is 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(CSCc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is SSNOVBWYQARBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2OS/c20-18-4-2-1-3-15(18)13-25-14-19(24)23-11-9-22(10-12-23)17-7-5-16(21)6-8-17/h1-8H,9-14H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 378.90 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3567687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).