3,3,3-trifluoro-2-(thian-4-yl)propanoic acid

C8H11F3O2S — CID 83823682

IUPAC3,3,3-trifluoro-2-(thian-4-yl)propanoic acid
SMILESO=C(O)C(C1CCSCC1)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)6(7(12)13)5-1-3-14-4-2-5/h5-6H,1-4H2,(H,12,13)
InChIKeyQDEQKZKDRHWCQX-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.39
Rot. Bonds2

About 3,3,3-trifluoro-2-(thian-4-yl)propanoic acid

3,3,3-trifluoro-2-(thian-4-yl)propanoic acid (PubChem CID 83823682) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(thian-4-yl)propanoic acid
PubChem CID83823682
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Name3,3,3-trifluoro-2-(thian-4-yl)propanoic acid
SMILESO=C(O)C(C1CCSCC1)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)6(7(12)13)5-1-3-14-4-2-5/h5-6H,1-4H2,(H,12,13)
InChIKeyQDEQKZKDRHWCQX-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Thiane-3-carboxylic acid
CID 19010951
2-(Thian-4-yl)acetic acid
CID 17926402
3-(2-Cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid
CID 70570274
2-(4,4-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87339794
2-(3,3-Difluoropropylsulfanyl)-4-methylpentanoic acid
CID 87339811
4-Methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoic acid
CID 87340067
4-Methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid
CID 87340196
2-(5,5-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87340222
4-Methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid
CID 87340565
2-(4,4-Difluoropentylsulfanyl)-4-methylpentanoic acid
CID 87340912
2-(6,6-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341205
4-Methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid
CID 87341259

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(thian-4-yl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(thian-4-yl)propanoic acid (CID 83823682) is 3,3,3-trifluoro-2-(thian-4-yl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(thian-4-yl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(thian-4-yl)propanoic acid is O=C(O)C(C1CCSCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(thian-4-yl)propanoic acid?
The InChIKey is QDEQKZKDRHWCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2S/c9-8(10,11)6(7(12)13)5-1-3-14-4-2-5/h5-6H,1-4H2,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-(thian-4-yl)propanoic acid?
3,3,3-trifluoro-2-(thian-4-yl)propanoic acid has a molecular weight of 228.23 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(thian-4-yl)propanoic acid is sourced from PubChem (CID 83823682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).