4-(4,4,4-trifluorobutyl)thiolan-3-one

C8H11F3OS — CID 83196589

IUPAC4-(4,4,4-trifluorobutyl)thiolan-3-one
SMILESO=C1CSCC1CCCC(F)(F)F
InChIInChI=1S/C8H11F3OS/c9-8(10,11)3-1-2-6-4-13-5-7(6)12/h6H,1-5H2
InChIKeyPCYWWXFATJZJAW-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.65
Rot. Bonds3

About 4-(4,4,4-trifluorobutyl)thiolan-3-one

4-(4,4,4-trifluorobutyl)thiolan-3-one (PubChem CID 83196589) has the molecular formula C8H11F3OS and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutyl)thiolan-3-one.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutyl)thiolan-3-one
PubChem CID83196589
Molecular FormulaC8H11F3OS
Molecular Weight212.24 g/mol
Exact Mass212.05
IUPAC Name4-(4,4,4-trifluorobutyl)thiolan-3-one
SMILESO=C1CSCC1CCCC(F)(F)F
InChIInChI=1S/C8H11F3OS/c9-8(10,11)3-1-2-6-4-13-5-7(6)12/h6H,1-5H2
InChIKeyPCYWWXFATJZJAW-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutyl)thiolan-3-one?
The IUPAC name of 4-(4,4,4-trifluorobutyl)thiolan-3-one (CID 83196589) is 4-(4,4,4-trifluorobutyl)thiolan-3-one.
What is the SMILES notation for 4-(4,4,4-trifluorobutyl)thiolan-3-one?
The canonical SMILES for 4-(4,4,4-trifluorobutyl)thiolan-3-one is O=C1CSCC1CCCC(F)(F)F.
What is the InChIKey of 4-(4,4,4-trifluorobutyl)thiolan-3-one?
The InChIKey is PCYWWXFATJZJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3OS/c9-8(10,11)3-1-2-6-4-13-5-7(6)12/h6H,1-5H2.
What are the key properties of 4-(4,4,4-trifluorobutyl)thiolan-3-one?
4-(4,4,4-trifluorobutyl)thiolan-3-one has a molecular weight of 212.24 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutyl)thiolan-3-one is sourced from PubChem (CID 83196589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).