4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one

C7H13FOS — CID 12897267

IUPAC4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one
SMILESCSCC(=O)C(C)(C)CF
InChIInChI=1S/C7H13FOS/c1-7(2,5-8)6(9)4-10-3/h4-5H2,1-3H3
InChIKeyYNSAGYBTTJITJT-UHFFFAOYSA-N
MW164.24 g/mol
LogP1.91
Rot. Bonds4

About 4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one

4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one (PubChem CID 12897267) has the molecular formula C7H13FOS and a molecular weight of 164.24 g/mol. Its IUPAC name is 4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one
PubChem CID12897267
Molecular FormulaC7H13FOS
Molecular Weight164.24 g/mol
Exact Mass164.07
IUPAC Name4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one
SMILESCSCC(=O)C(C)(C)CF
InChIInChI=1S/C7H13FOS/c1-7(2,5-8)6(9)4-10-3/h4-5H2,1-3H3
InChIKeyYNSAGYBTTJITJT-UHFFFAOYSA-N
XLogP1.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one?
The IUPAC name of 4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one (CID 12897267) is 4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one.
What is the SMILES notation for 4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one?
The canonical SMILES for 4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one is CSCC(=O)C(C)(C)CF.
What is the InChIKey of 4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one?
The InChIKey is YNSAGYBTTJITJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FOS/c1-7(2,5-8)6(9)4-10-3/h4-5H2,1-3H3.
What are the key properties of 4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one?
4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one has a molecular weight of 164.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,3-dimethyl-1-methylsulfanylbutan-2-one is sourced from PubChem (CID 12897267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).