3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one

C19H22OS — CID 116692222

IUPAC3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one
SMILESCC(C)(C)c1ccc(SCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22OS/c1-19(2,3)16-9-11-17(12-10-16)21-14-13-18(20)15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3
InChIKeyQZZHPUBXFULXSX-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.35
Rot. Bonds5

About 3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one

3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one (PubChem CID 116692222) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one
PubChem CID116692222
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one
SMILESCC(C)(C)c1ccc(SCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22OS/c1-19(2,3)16-9-11-17(12-10-16)21-14-13-18(20)15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3
InChIKeyQZZHPUBXFULXSX-UHFFFAOYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one (CID 116692222) is 3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one is CC(C)(C)c1ccc(SCCC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one?
The InChIKey is QZZHPUBXFULXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22OS/c1-19(2,3)16-9-11-17(12-10-16)21-14-13-18(20)15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one?
3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one has a molecular weight of 298.45 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 116692222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).