3-fluoro-2-(thian-4-yl)propanoic acid

C8H13FO2S — CID 83818156

IUPAC3-fluoro-2-(thian-4-yl)propanoic acid
SMILESO=C(O)C(CF)C1CCSCC1
InChIInChI=1S/C8H13FO2S/c9-5-7(8(10)11)6-1-3-12-4-2-6/h6-7H,1-5H2,(H,10,11)
InChIKeyCVKBIUSWKMETKU-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.80
Rot. Bonds3

About 3-fluoro-2-(thian-4-yl)propanoic acid

3-fluoro-2-(thian-4-yl)propanoic acid (PubChem CID 83818156) has the molecular formula C8H13FO2S and a molecular weight of 192.25 g/mol. Its IUPAC name is 3-fluoro-2-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Name3-fluoro-2-(thian-4-yl)propanoic acid
PubChem CID83818156
Molecular FormulaC8H13FO2S
Molecular Weight192.25 g/mol
Exact Mass192.06
IUPAC Name3-fluoro-2-(thian-4-yl)propanoic acid
SMILESO=C(O)C(CF)C1CCSCC1
InChIInChI=1S/C8H13FO2S/c9-5-7(8(10)11)6-1-3-12-4-2-6/h6-7H,1-5H2,(H,10,11)
InChIKeyCVKBIUSWKMETKU-UHFFFAOYSA-N
XLogP1.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.80
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
2-(Thian-3-yl)acetic acid
CID 82415531
2-Methylthiane-3-carboxylic acid
CID 165942276
2-(Acetylsulfanyl)-4-methylpentanoic acid
CID 14505483
2-(4-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87339766
4-Methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid
CID 87340196
2-(5-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87340541
2-(6-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341359
2-(4-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341406
2-(4-Fluorobutylsulfanyl)-4-methylpentanoic acid
CID 87341721
2-(3-Fluoropropylsulfanyl)-4-methylpentanoic acid
CID 87342297

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(thian-4-yl)propanoic acid?
The IUPAC name of 3-fluoro-2-(thian-4-yl)propanoic acid (CID 83818156) is 3-fluoro-2-(thian-4-yl)propanoic acid.
What is the SMILES notation for 3-fluoro-2-(thian-4-yl)propanoic acid?
The canonical SMILES for 3-fluoro-2-(thian-4-yl)propanoic acid is O=C(O)C(CF)C1CCSCC1.
What is the InChIKey of 3-fluoro-2-(thian-4-yl)propanoic acid?
The InChIKey is CVKBIUSWKMETKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2S/c9-5-7(8(10)11)6-1-3-12-4-2-6/h6-7H,1-5H2,(H,10,11).
What are the key properties of 3-fluoro-2-(thian-4-yl)propanoic acid?
3-fluoro-2-(thian-4-yl)propanoic acid has a molecular weight of 192.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(thian-4-yl)propanoic acid is sourced from PubChem (CID 83818156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).