1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one

C22H17Cl2FOS — CID 22049831

IUPAC1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one
SMILESO=C(CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C22H17Cl2FOS/c23-18-7-3-16(4-8-18)22(17-5-9-19(24)10-6-17)27-14-21(26)13-15-1-11-20(25)12-2-15/h1-12,22H,13-14H2
InChIKeyFNVKSMJUQUKXGP-UHFFFAOYSA-N
MW419.35 g/mol
LogP6.77
Rot. Bonds7

About 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one

1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one (PubChem CID 22049831) has the molecular formula C22H17Cl2FOS and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one
PubChem CID22049831
Molecular FormulaC22H17Cl2FOS
Molecular Weight419.35 g/mol
Exact Mass418.04
IUPAC Name1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one
SMILESO=C(CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C22H17Cl2FOS/c23-18-7-3-16(4-8-18)22(17-5-9-19(24)10-6-17)27-14-21(26)13-15-1-11-20(25)12-2-15/h1-12,22H,13-14H2
InChIKeyFNVKSMJUQUKXGP-UHFFFAOYSA-N
XLogP6.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one (CID 22049831) is 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one is O=C(CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one?
The InChIKey is FNVKSMJUQUKXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FOS/c23-18-7-3-16(4-8-18)22(17-5-9-19(24)10-6-17)27-14-21(26)13-15-1-11-20(25)12-2-15/h1-12,22H,13-14H2.
What are the key properties of 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one?
1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one has a molecular weight of 419.35 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 22049831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).