1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one

C21H23F3O2S — CID 58534122

IUPAC1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCCCOc1ccc(SCC(=O)CCc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C21H23F3O2S/c1-3-12-26-20-11-10-19(13-15(20)2)27-14-18(25)9-6-16-4-7-17(8-5-16)21(22,23)24/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3
InChIKeyQXOFUAPBVVMZNH-UHFFFAOYSA-N
MW396.47 g/mol
LogP6.10
Rot. Bonds9

About 1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one

1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 58534122) has the molecular formula C21H23F3O2S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one
PubChem CID58534122
Molecular FormulaC21H23F3O2S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCCCOc1ccc(SCC(=O)CCc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C21H23F3O2S/c1-3-12-26-20-11-10-19(13-15(20)2)27-14-18(25)9-6-16-4-7-17(8-5-16)21(22,23)24/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3
InChIKeyQXOFUAPBVVMZNH-UHFFFAOYSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one (CID 58534122) is 1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one is CCCOc1ccc(SCC(=O)CCc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of 1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is QXOFUAPBVVMZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O2S/c1-3-12-26-20-11-10-19(13-15(20)2)27-14-18(25)9-6-16-4-7-17(8-5-16)21(22,23)24/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3.
What are the key properties of 1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one?
1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 396.47 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 58534122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).