1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane

C14H21F3S — CID 23236994

IUPAC1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane
SMILESCSC(F)(F)CCC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C14H21F3S/c1-18-14(16,17)3-2-12-5-10-4-11(6-12)8-13(15,7-10)9-12/h10-11H,2-9H2,1H3
InChIKeyCTKHXCKHBSWDSD-UHFFFAOYSA-N
MW278.38 g/mol
LogP5.03
Rot. Bonds4

About 1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane

1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane (PubChem CID 23236994) has the molecular formula C14H21F3S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane.

Molecular Properties

Compound Name1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane
PubChem CID23236994
Molecular FormulaC14H21F3S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC Name1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane
SMILESCSC(F)(F)CCC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C14H21F3S/c1-18-14(16,17)3-2-12-5-10-4-11(6-12)8-13(15,7-10)9-12/h10-11H,2-9H2,1H3
InChIKeyCTKHXCKHBSWDSD-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 101912738
Adamantan-1-yl(difluoromethyl)sulfane
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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-(2,2-Difluoro-2-methylsulfanylethyl)adamantane
CID 11831732
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-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane?
The IUPAC name of 1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane (CID 23236994) is 1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane.
What is the SMILES notation for 1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane?
The canonical SMILES for 1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane is CSC(F)(F)CCC12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of 1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane?
The InChIKey is CTKHXCKHBSWDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3S/c1-18-14(16,17)3-2-12-5-10-4-11(6-12)8-13(15,7-10)9-12/h10-11H,2-9H2,1H3.
What are the key properties of 1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane?
1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane has a molecular weight of 278.38 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane is sourced from PubChem (CID 23236994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).