3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one

C10H10ClFOS — CID 59098501

IUPAC3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one
SMILESCC(=O)C(C)(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClFOS/c1-7(13)10(2,12)14-9-5-3-8(11)4-6-9/h3-6H,1-2H3
InChIKeyGMKKHRQDZRHTDD-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.71
Rot. Bonds3

About 3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one

3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one (PubChem CID 59098501) has the molecular formula C10H10ClFOS and a molecular weight of 232.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one
PubChem CID59098501
Molecular FormulaC10H10ClFOS
Molecular Weight232.71 g/mol
Exact Mass232.01
IUPAC Name3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one
SMILESCC(=O)C(C)(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClFOS/c1-7(13)10(2,12)14-9-5-3-8(11)4-6-9/h3-6H,1-2H3
InChIKeyGMKKHRQDZRHTDD-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one (CID 59098501) is 3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one is CC(=O)C(C)(F)Sc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one?
The InChIKey is GMKKHRQDZRHTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFOS/c1-7(13)10(2,12)14-9-5-3-8(11)4-6-9/h3-6H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one?
3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one has a molecular weight of 232.71 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-3-fluorobutan-2-one is sourced from PubChem (CID 59098501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).