3-(4-fluorophenyl)sulfanylbutan-2-one

C10H11FOS — CID 43411729

IUPAC3-(4-fluorophenyl)sulfanylbutan-2-one
SMILESCC(=O)C(C)Sc1ccc(F)cc1
InChIInChI=1S/C10H11FOS/c1-7(12)8(2)13-10-5-3-9(11)4-6-10/h3-6,8H,1-2H3
InChIKeyGYHAPTZJKMSCIH-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.90
Rot. Bonds3

About 3-(4-fluorophenyl)sulfanylbutan-2-one

3-(4-fluorophenyl)sulfanylbutan-2-one (PubChem CID 43411729) has the molecular formula C10H11FOS and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanylbutan-2-one
PubChem CID43411729
Molecular FormulaC10H11FOS
Molecular Weight198.26 g/mol
Exact Mass198.05
IUPAC Name3-(4-fluorophenyl)sulfanylbutan-2-one
SMILESCC(=O)C(C)Sc1ccc(F)cc1
InChIInChI=1S/C10H11FOS/c1-7(12)8(2)13-10-5-3-9(11)4-6-10/h3-6,8H,1-2H3
InChIKeyGYHAPTZJKMSCIH-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanylbutan-2-one?
The IUPAC name of 3-(4-fluorophenyl)sulfanylbutan-2-one (CID 43411729) is 3-(4-fluorophenyl)sulfanylbutan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanylbutan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)sulfanylbutan-2-one is CC(=O)C(C)Sc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanylbutan-2-one?
The InChIKey is GYHAPTZJKMSCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS/c1-7(12)8(2)13-10-5-3-9(11)4-6-10/h3-6,8H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)sulfanylbutan-2-one?
3-(4-fluorophenyl)sulfanylbutan-2-one has a molecular weight of 198.26 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanylbutan-2-one is sourced from PubChem (CID 43411729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).