1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane

C14H20F4S — CID 23236995

IUPAC1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane
SMILESCSC(F)(F)CCC12CC3CC(F)(CC(F)(C3)C1)C2
InChIInChI=1S/C14H20F4S/c1-19-14(17,18)3-2-11-4-10-5-12(15,7-11)9-13(16,6-10)8-11/h10H,2-9H2,1H3
InChIKeyXCFXKVCJAKXCBG-UHFFFAOYSA-N
MW296.37 g/mol
LogP5.12
Rot. Bonds4

About 1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane

1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane (PubChem CID 23236995) has the molecular formula C14H20F4S and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane.

Molecular Properties

Compound Name1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane
PubChem CID23236995
Molecular FormulaC14H20F4S
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane
SMILESCSC(F)(F)CCC12CC3CC(F)(CC(F)(C3)C1)C2
InChIInChI=1S/C14H20F4S/c1-19-14(17,18)3-2-11-4-10-5-12(15,7-11)9-13(16,6-10)8-11/h10H,2-9H2,1H3
InChIKeyXCFXKVCJAKXCBG-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Adamantan-1-yl(difluoromethyl)sulfane
CID 132524334
1-(1,1,2,2-Tetrafluoro-2-methylsulfonylethyl)adamantane
CID 167691326
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-fluoroadamantane
CID 23236994
(3,5-Dimethyl-1-adamantyl)-dimethylsulfanium
CID 58085544
1,3-Dimethyl-5-methylsulfanyladamantane
CID 123993452
1-(Methylsulfanylmethyl)adamantane
CID 156203651
1-Methyl-3-methylsulfanyladamantane
CID 170151497

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane?
The IUPAC name of 1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane (CID 23236995) is 1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane.
What is the SMILES notation for 1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane?
The canonical SMILES for 1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane is CSC(F)(F)CCC12CC3CC(F)(CC(F)(C3)C1)C2.
What is the InChIKey of 1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane?
The InChIKey is XCFXKVCJAKXCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4S/c1-19-14(17,18)3-2-11-4-10-5-12(15,7-11)9-13(16,6-10)8-11/h10H,2-9H2,1H3.
What are the key properties of 1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane?
1-(3,3-difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane has a molecular weight of 296.37 g/mol, XLogP of 5.12, 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)-3,5-difluoroadamantane is sourced from PubChem (CID 23236995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).