4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one

C9H12F2OS — CID 171936955

IUPAC4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one
SMILESO=C1CC2CCCC(CC1(F)F)S2
InChIInChI=1S/C9H12F2OS/c10-9(11)5-7-3-1-2-6(13-7)4-8(9)12/h6-7H,1-5H2
InChIKeyHZFQIUGYGCKCNL-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.64
Rot. Bonds

About 4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one

4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one (PubChem CID 171936955) has the molecular formula C9H12F2OS and a molecular weight of 206.26 g/mol. Its IUPAC name is 4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one.

Molecular Properties

Compound Name4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one
PubChem CID171936955
Molecular FormulaC9H12F2OS
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one
SMILESO=C1CC2CCCC(CC1(F)F)S2
InChIInChI=1S/C9H12F2OS/c10-9(11)5-7-3-1-2-6(13-7)4-8(9)12/h6-7H,1-5H2
InChIKeyHZFQIUGYGCKCNL-UHFFFAOYSA-N
XLogP2.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S)-8-thiabicyclo[3.2.1]octan-3-one
CID 10877220
4-ethynyl-2,2-difluorocyclopentan-1-one
CID 89446186
1-fluorobicyclo[3.1.1]heptan-2-one
CID 13265793
3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171958748
3-[4-(1,3-dioxolan-2-yl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171963077
3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171957560
3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171957266
3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171954650
3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958442
3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171956892
bis(nitric acid);9-thiabicyclo[3.3.1]nonane
CID 175716053
3-[2-(dimethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171952013

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one?
The IUPAC name of 4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one (CID 171936955) is 4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one.
What is the SMILES notation for 4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one?
The canonical SMILES for 4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one is O=C1CC2CCCC(CC1(F)F)S2.
What is the InChIKey of 4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one?
The InChIKey is HZFQIUGYGCKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2OS/c10-9(11)5-7-3-1-2-6(13-7)4-8(9)12/h6-7H,1-5H2.
What are the key properties of 4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one?
4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one has a molecular weight of 206.26 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-10-thiabicyclo[4.3.1]decan-3-one is sourced from PubChem (CID 171936955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).