1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one

C11H21FOS — CID 176697697

IUPAC1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one
SMILESCC(C)(C)SCC(F)C(=O)C(C)(C)C
InChIInChI=1S/C11H21FOS/c1-10(2,3)9(13)8(12)7-14-11(4,5)6/h8H,7H2,1-6H3
InChIKeyPSSRCNOEYAFYFO-UHFFFAOYSA-N
MW220.35 g/mol
LogP3.47
Rot. Bonds3

About 1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one

1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one (PubChem CID 176697697) has the molecular formula C11H21FOS and a molecular weight of 220.35 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one
PubChem CID176697697
Molecular FormulaC11H21FOS
Molecular Weight220.35 g/mol
Exact Mass220.13
IUPAC Name1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one
SMILESCC(C)(C)SCC(F)C(=O)C(C)(C)C
InChIInChI=1S/C11H21FOS/c1-10(2,3)9(13)8(12)7-14-11(4,5)6/h8H,7H2,1-6H3
InChIKeyPSSRCNOEYAFYFO-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one?
The IUPAC name of 1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one (CID 176697697) is 1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one is CC(C)(C)SCC(F)C(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one?
The InChIKey is PSSRCNOEYAFYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FOS/c1-10(2,3)9(13)8(12)7-14-11(4,5)6/h8H,7H2,1-6H3.
What are the key properties of 1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one?
1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one has a molecular weight of 220.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one is sourced from PubChem (CID 176697697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).