1-(2,2-difluoro-2-methylsulfanylethyl)adamantane

C13H20F2S — CID 11831732

IUPAC1-(2,2-difluoro-2-methylsulfanylethyl)adamantane
SMILESCSC(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20F2S/c1-16-13(14,15)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyXSVOKAGSOXQWBX-UHFFFAOYSA-N
MW246.37 g/mol
LogP4.55
Rot. Bonds3

About 1-(2,2-difluoro-2-methylsulfanylethyl)adamantane

1-(2,2-difluoro-2-methylsulfanylethyl)adamantane (PubChem CID 11831732) has the molecular formula C13H20F2S and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-methylsulfanylethyl)adamantane.

Molecular Properties

Compound Name1-(2,2-difluoro-2-methylsulfanylethyl)adamantane
PubChem CID11831732
Molecular FormulaC13H20F2S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name1-(2,2-difluoro-2-methylsulfanylethyl)adamantane
SMILESCSC(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20F2S/c1-16-13(14,15)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyXSVOKAGSOXQWBX-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(Trifluoromethylsulfanyl)adamantane
CID 101912738
Adamantan-1-yl(difluoromethyl)sulfane
CID 132524334
2-(1-Adamantyl)-1,1-difluoroethanethiol
CID 88534942
1-(2,2-Difluoro-2-methylsulfonylethyl)adamantane
CID 167691325
1-(2,2-Difluoro-2-methylsulfinylethyl)adamantane
CID 10890685
1-(2-Bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane
CID 11131587
1-(3,3-Difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane
CID 23236994
1-(3,3-Difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane
CID 23236995
1-(Difluoromethylsulfanyl)-4-pentylbicyclo[2.2.2]octane
CID 132524335
3-(1-Adamantyl)-1,1-difluoropentane-1-thiol
CID 162574614
Methyl 1-adamantanecarbodithioate
CID 13773324
(3,5-Dimethyl-1-adamantyl)-dimethylsulfanium
CID 58085544

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-methylsulfanylethyl)adamantane?
The IUPAC name of 1-(2,2-difluoro-2-methylsulfanylethyl)adamantane (CID 11831732) is 1-(2,2-difluoro-2-methylsulfanylethyl)adamantane.
What is the SMILES notation for 1-(2,2-difluoro-2-methylsulfanylethyl)adamantane?
The canonical SMILES for 1-(2,2-difluoro-2-methylsulfanylethyl)adamantane is CSC(F)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2,2-difluoro-2-methylsulfanylethyl)adamantane?
The InChIKey is XSVOKAGSOXQWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2S/c1-16-13(14,15)8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3.
What are the key properties of 1-(2,2-difluoro-2-methylsulfanylethyl)adamantane?
1-(2,2-difluoro-2-methylsulfanylethyl)adamantane has a molecular weight of 246.37 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-methylsulfanylethyl)adamantane is sourced from PubChem (CID 11831732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).