2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane

C13H22F2S3 — CID 144703774

IUPAC2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane
SMILESCSC(F)(F)C(CC1SCCCS1)C1CCCC1
InChIInChI=1S/C13H22F2S3/c1-16-13(14,15)11(10-5-2-3-6-10)9-12-17-7-4-8-18-12/h10-12H,2-9H2,1H3
InChIKeyIFWWBMUCHXTOSY-UHFFFAOYSA-N
MW312.52 g/mol
LogP5.33
Rot. Bonds5

About 2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane

2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane (PubChem CID 144703774) has the molecular formula C13H22F2S3 and a molecular weight of 312.52 g/mol. Its IUPAC name is 2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane
PubChem CID144703774
Molecular FormulaC13H22F2S3
Molecular Weight312.52 g/mol
Exact Mass312.09
IUPAC Name2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane
SMILESCSC(F)(F)C(CC1SCCCS1)C1CCCC1
InChIInChI=1S/C13H22F2S3/c1-16-13(14,15)11(10-5-2-3-6-10)9-12-17-7-4-8-18-12/h10-12H,2-9H2,1H3
InChIKeyIFWWBMUCHXTOSY-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane?
The IUPAC name of 2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane (CID 144703774) is 2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane.
What is the SMILES notation for 2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane?
The canonical SMILES for 2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane is CSC(F)(F)C(CC1SCCCS1)C1CCCC1.
What is the InChIKey of 2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane?
The InChIKey is IFWWBMUCHXTOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2S3/c1-16-13(14,15)11(10-5-2-3-6-10)9-12-17-7-4-8-18-12/h10-12H,2-9H2,1H3.
What are the key properties of 2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane?
2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane has a molecular weight of 312.52 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentyl-3,3-difluoro-3-methylsulfanylpropyl)-1,3-dithiane is sourced from PubChem (CID 144703774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).