4,4,4-trifluoro-3-(thian-4-yl)butanoic acid

C9H13F3O2S — CID 83824982

IUPAC4,4,4-trifluoro-3-(thian-4-yl)butanoic acid
SMILESO=C(O)CC(C1CCSCC1)C(F)(F)F
InChIInChI=1S/C9H13F3O2S/c10-9(11,12)7(5-8(13)14)6-1-3-15-4-2-6/h6-7H,1-5H2,(H,13,14)
InChIKeyLGOBEVGACALFFL-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.78
Rot. Bonds3

About 4,4,4-trifluoro-3-(thian-4-yl)butanoic acid

4,4,4-trifluoro-3-(thian-4-yl)butanoic acid (PubChem CID 83824982) has the molecular formula C9H13F3O2S and a molecular weight of 242.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(thian-4-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(thian-4-yl)butanoic acid
PubChem CID83824982
Molecular FormulaC9H13F3O2S
Molecular Weight242.26 g/mol
Exact Mass242.06
IUPAC Name4,4,4-trifluoro-3-(thian-4-yl)butanoic acid
SMILESO=C(O)CC(C1CCSCC1)C(F)(F)F
InChIInChI=1S/C9H13F3O2S/c10-9(11,12)7(5-8(13)14)6-1-3-15-4-2-6/h6-7H,1-5H2,(H,13,14)
InChIKeyLGOBEVGACALFFL-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Thiaspiro(2.5)octane-1-carboxylic acid
CID 62389731
2-(Thian-3-yl)acetic acid
CID 82415531
2-Butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid
CID 142648287
2,2-Difluoro-2-(3-hydroxythian-3-yl)acetic acid
CID 62873502
2,2-Difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
CID 79950981
2-(4,4,4-Trifluorobutyl)thiolane-2-carboxylic acid
CID 83173765
2-(3-Fluorothian-3-yl)acetic acid
CID 83816755
3-Fluoro-2-(thian-4-yl)propanoic acid
CID 83818156
3,3,3-Trifluoro-2-(thian-4-yl)propanoic acid
CID 83823682
2-(4-Fluorothian-3-yl)acetic acid
CID 84767636
2-(3,3-Difluorothian-4-yl)acetic acid
CID 84773908
2-(4,4-Difluorothian-3-yl)acetic acid
CID 84773909

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(thian-4-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(thian-4-yl)butanoic acid (CID 83824982) is 4,4,4-trifluoro-3-(thian-4-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(thian-4-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(thian-4-yl)butanoic acid is O=C(O)CC(C1CCSCC1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(thian-4-yl)butanoic acid?
The InChIKey is LGOBEVGACALFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2S/c10-9(11,12)7(5-8(13)14)6-1-3-15-4-2-6/h6-7H,1-5H2,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-(thian-4-yl)butanoic acid?
4,4,4-trifluoro-3-(thian-4-yl)butanoic acid has a molecular weight of 242.26 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(thian-4-yl)butanoic acid is sourced from PubChem (CID 83824982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).