3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one

C23H21ClO2S2 — CID 4524299

IUPAC3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Sc2ccc(Cl)cc2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C23H21ClO2S2/c1-26-19-9-3-16(4-10-19)22(25)15-23(17-5-11-20(27-2)12-6-17)28-21-13-7-18(24)8-14-21/h3-14,23H,15H2,1-2H3
InChIKeyWLWZENOWLUMONR-UHFFFAOYSA-N
MW429.01 g/mol
LogP7.18
Rot. Bonds8

About 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one

3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one (PubChem CID 4524299) has the molecular formula C23H21ClO2S2 and a molecular weight of 429.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
PubChem CID4524299
Molecular FormulaC23H21ClO2S2
Molecular Weight429.01 g/mol
Exact Mass428.07
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Sc2ccc(Cl)cc2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C23H21ClO2S2/c1-26-19-9-3-16(4-10-19)22(25)15-23(17-5-11-20(27-2)12-6-17)28-21-13-7-18(24)8-14-21/h3-14,23H,15H2,1-2H3
InChIKeyWLWZENOWLUMONR-UHFFFAOYSA-N
XLogP7.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.01
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one (CID 4524299) is 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one is COc1ccc(C(=O)CC(Sc2ccc(Cl)cc2)c2ccc(SC)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The InChIKey is WLWZENOWLUMONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO2S2/c1-26-19-9-3-16(4-10-19)22(25)15-23(17-5-11-20(27-2)12-6-17)28-21-13-7-18(24)8-14-21/h3-14,23H,15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one has a molecular weight of 429.01 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 4524299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).