2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one

C11H21FOS — CID 149493085

IUPAC2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one
SMILESCC(C)CSCC(F)C(=O)CC(C)C
InChIInChI=1S/C11H21FOS/c1-8(2)5-11(13)10(12)7-14-6-9(3)4/h8-10H,5-7H2,1-4H3
InChIKeyZFMHVOOUCDHZTL-UHFFFAOYSA-N
MW220.35 g/mol
LogP3.33
Rot. Bonds7

About 2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one

2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one (PubChem CID 149493085) has the molecular formula C11H21FOS and a molecular weight of 220.35 g/mol. Its IUPAC name is 2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one.

Molecular Properties

Compound Name2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one
PubChem CID149493085
Molecular FormulaC11H21FOS
Molecular Weight220.35 g/mol
Exact Mass220.13
IUPAC Name2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one
SMILESCC(C)CSCC(F)C(=O)CC(C)C
InChIInChI=1S/C11H21FOS/c1-8(2)5-11(13)10(12)7-14-6-9(3)4/h8-10H,5-7H2,1-4H3
InChIKeyZFMHVOOUCDHZTL-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Butylthio)-4-methylpentan-2-one
CID 3024239
2,6-Diethyl-4-thiacyclohexanone
CID 13443250
2,2,5-Trimethyl-4-oxotetrahydrothiapyran
CID 13012625
5-Methyl-2-[(methylsulfanyl)methyl]hexan-3-one
CID 60140205
S-(5,5,6,6,6-pentafluorohexyl) 3-methylbutanethioate
CID 123493169
4-[5,5,5-Trifluoro-2-(trifluoromethyl)pentyl]sulfanylbutan-2-one
CID 135195320
4-[(2R)-3-(trifluoromethyl)pentan-2-yl]sulfanylbutan-2-one
CID 162593854
(5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one
CID 163715678
(4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one
CID 166781310
1-Tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one
CID 176697697
(4S)-3-ethylsulfanyl-4-methylhexan-2-one
CID 140159014
3-(2-Methylpropylsulfanyl)hexan-2-one
CID 140159017

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one?
The IUPAC name of 2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one (CID 149493085) is 2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one.
What is the SMILES notation for 2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one?
The canonical SMILES for 2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one is CC(C)CSCC(F)C(=O)CC(C)C.
What is the InChIKey of 2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one?
The InChIKey is ZFMHVOOUCDHZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FOS/c1-8(2)5-11(13)10(12)7-14-6-9(3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of 2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one?
2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one has a molecular weight of 220.35 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-1-(2-methylpropylsulfanyl)hexan-3-one is sourced from PubChem (CID 149493085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).