3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate

C13H20F4O2S — CID 163532599

IUPAC3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate
SMILESCC(F)(F)C(F)(F)CCOC(=O)CCC1CCSCC1
InChIInChI=1S/C13H20F4O2S/c1-12(14,15)13(16,17)6-7-19-11(18)3-2-10-4-8-20-9-5-10/h10H,2-9H2,1H3
InChIKeyKKXGUCKTKFGPSM-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.13
Rot. Bonds7

About 3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate

3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate (PubChem CID 163532599) has the molecular formula C13H20F4O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate.

Molecular Properties

Compound Name3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate
PubChem CID163532599
Molecular FormulaC13H20F4O2S
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate
SMILESCC(F)(F)C(F)(F)CCOC(=O)CCC1CCSCC1
InChIInChI=1S/C13H20F4O2S/c1-12(14,15)13(16,17)6-7-19-11(18)3-2-10-4-8-20-9-5-10/h10H,2-9H2,1H3
InChIKeyKKXGUCKTKFGPSM-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 57788399
3-Methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate
CID 59524493
Ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87339605
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695
Butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87339700
Propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate
CID 87339777
2-Methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339781
2-Methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87339806
Propyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339816
2-Methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339840
Methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87339841
Butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate
CID 87339881

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate?
The IUPAC name of 3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate (CID 163532599) is 3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate.
What is the SMILES notation for 3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate?
The canonical SMILES for 3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate is CC(F)(F)C(F)(F)CCOC(=O)CCC1CCSCC1.
What is the InChIKey of 3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate?
The InChIKey is KKXGUCKTKFGPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O2S/c1-12(14,15)13(16,17)6-7-19-11(18)3-2-10-4-8-20-9-5-10/h10H,2-9H2,1H3.
What are the key properties of 3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate?
3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate has a molecular weight of 316.36 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoropentyl 3-(thian-4-yl)propanoate is sourced from PubChem (CID 163532599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).