2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one

C16H16OS — CID 3298824

IUPAC2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
SMILESCc1ccc(SC(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16OS/c1-12-8-10-15(11-9-12)18-13(2)16(17)14-6-4-3-5-7-14/h3-11,13H,1-2H3
InChIKeyGCLOIYWZIOZWHA-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.36
Rot. Bonds4

About 2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one

2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one (PubChem CID 3298824) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
PubChem CID3298824
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
SMILESCc1ccc(SC(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16OS/c1-12-8-10-15(11-9-12)18-13(2)16(17)14-6-4-3-5-7-14/h3-11,13H,1-2H3
InChIKeyGCLOIYWZIOZWHA-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one (CID 3298824) is 2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one is Cc1ccc(SC(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one?
The InChIKey is GCLOIYWZIOZWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-12-8-10-15(11-9-12)18-13(2)16(17)14-6-4-3-5-7-14/h3-11,13H,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one?
2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one has a molecular weight of 256.37 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 3298824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).