2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid

C9H13F3O2S — CID 83173765

IUPAC2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCCC(F)(F)F)CCCS1
InChIInChI=1S/C9H13F3O2S/c10-9(11,12)5-1-3-8(7(13)14)4-2-6-15-8/h1-6H2,(H,13,14)
InChIKeySWUHMKNLNBFIRO-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.07
Rot. Bonds4

About 2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid

2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid (PubChem CID 83173765) has the molecular formula C9H13F3O2S and a molecular weight of 242.26 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid
PubChem CID83173765
Molecular FormulaC9H13F3O2S
Molecular Weight242.26 g/mol
Exact Mass242.06
IUPAC Name2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCCC(F)(F)F)CCCS1
InChIInChI=1S/C9H13F3O2S/c10-9(11,12)5-1-3-8(7(13)14)4-2-6-15-8/h1-6H2,(H,13,14)
InChIKeySWUHMKNLNBFIRO-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid (CID 83173765) is 2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid is O=C(O)C1(CCCC(F)(F)F)CCCS1.
What is the InChIKey of 2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid?
The InChIKey is SWUHMKNLNBFIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2S/c10-9(11,12)5-1-3-8(7(13)14)4-2-6-15-8/h1-6H2,(H,13,14).
What are the key properties of 2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid?
2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid has a molecular weight of 242.26 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83173765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).