3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one

C20H22Cl2N2OS — CID 4134012

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H22Cl2N2OS/c21-17-5-3-6-18(14-17)23-9-11-24(12-10-23)20(25)8-13-26-15-16-4-1-2-7-19(16)22/h1-7,14H,8-13,15H2
InChIKeyKHDMUSJFRINSDC-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.97
Rot. Bonds6

About 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one

3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 4134012) has the molecular formula C20H22Cl2N2OS and a molecular weight of 409.38 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
PubChem CID4134012
Molecular FormulaC20H22Cl2N2OS
Molecular Weight409.38 g/mol
Exact Mass408.08
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H22Cl2N2OS/c21-17-5-3-6-18(14-17)23-9-11-24(12-10-23)20(25)8-13-26-15-16-4-1-2-7-19(16)22/h1-7,14H,8-13,15H2
InChIKeyKHDMUSJFRINSDC-UHFFFAOYSA-N
XLogP4.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one (CID 4134012) is 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one is O=C(CCSCc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is KHDMUSJFRINSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2OS/c21-17-5-3-6-18(14-17)23-9-11-24(12-10-23)20(25)8-13-26-15-16-4-1-2-7-19(16)22/h1-7,14H,8-13,15H2.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 409.38 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4134012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).