1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one

C22H19ClO2S — CID 4176195

IUPAC1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccc(Cl)cc2)Sc2ccccc2)cc1
InChIInChI=1S/C22H19ClO2S/c1-25-19-13-9-17(10-14-19)22(26-20-5-3-2-4-6-20)15-21(24)16-7-11-18(23)12-8-16/h2-14,22H,15H2,1H3
InChIKeyNTCWFZNYVOMWHJ-UHFFFAOYSA-N
MW382.91 g/mol
LogP6.45
Rot. Bonds7

About 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one

1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one (PubChem CID 4176195) has the molecular formula C22H19ClO2S and a molecular weight of 382.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one
PubChem CID4176195
Molecular FormulaC22H19ClO2S
Molecular Weight382.91 g/mol
Exact Mass382.08
IUPAC Name1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccc(Cl)cc2)Sc2ccccc2)cc1
InChIInChI=1S/C22H19ClO2S/c1-25-19-13-9-17(10-14-19)22(26-20-5-3-2-4-6-20)15-21(24)16-7-11-18(23)12-8-16/h2-14,22H,15H2,1H3
InChIKeyNTCWFZNYVOMWHJ-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.91
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one (CID 4176195) is 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one is COc1ccc(C(CC(=O)c2ccc(Cl)cc2)Sc2ccccc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one?
The InChIKey is NTCWFZNYVOMWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO2S/c1-25-19-13-9-17(10-14-19)22(26-20-5-3-2-4-6-20)15-21(24)16-7-11-18(23)12-8-16/h2-14,22H,15H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one?
1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one has a molecular weight of 382.91 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 4176195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).