1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one

C17H17FOS — CID 43802501

IUPAC1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one
SMILESCc1ccc(C)c(SCC(=O)Cc2ccccc2F)c1
InChIInChI=1S/C17H17FOS/c1-12-7-8-13(2)17(9-12)20-11-15(19)10-14-5-3-4-6-16(14)18/h3-9H,10-11H2,1-2H3
InChIKeyVYVNLQUDPJFLKH-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.35
Rot. Bonds5

About 1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one

1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one (PubChem CID 43802501) has the molecular formula C17H17FOS and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one
PubChem CID43802501
Molecular FormulaC17H17FOS
Molecular Weight288.39 g/mol
Exact Mass288.10
IUPAC Name1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one
SMILESCc1ccc(C)c(SCC(=O)Cc2ccccc2F)c1
InChIInChI=1S/C17H17FOS/c1-12-7-8-13(2)17(9-12)20-11-15(19)10-14-5-3-4-6-16(14)18/h3-9H,10-11H2,1-2H3
InChIKeyVYVNLQUDPJFLKH-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one (CID 43802501) is 1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one is Cc1ccc(C)c(SCC(=O)Cc2ccccc2F)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one?
The InChIKey is VYVNLQUDPJFLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FOS/c1-12-7-8-13(2)17(9-12)20-11-15(19)10-14-5-3-4-6-16(14)18/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one?
1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one has a molecular weight of 288.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfanyl-3-(2-fluorophenyl)propan-2-one is sourced from PubChem (CID 43802501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).