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

C8H13FO2S — CID 105446129

IUPAC2-fluoro-3-(thian-4-yl)propanoic acid
SMILESO=C(O)C(F)CC1CCSCC1
InChIInChI=1S/C8H13FO2S/c9-7(8(10)11)5-6-1-3-12-4-2-6/h6-7H,1-5H2,(H,10,11)
InChIKeyQSFKWKOKUYDFPY-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.94
Rot. Bonds3

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

2-fluoro-3-(thian-4-yl)propanoic acid (PubChem CID 105446129) has the molecular formula C8H13FO2S and a molecular weight of 192.25 g/mol. Its IUPAC name is 2-fluoro-3-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(thian-4-yl)propanoic acid
PubChem CID105446129
Molecular FormulaC8H13FO2S
Molecular Weight192.25 g/mol
Exact Mass192.06
IUPAC Name2-fluoro-3-(thian-4-yl)propanoic acid
SMILESO=C(O)C(F)CC1CCSCC1
InChIInChI=1S/C8H13FO2S/c9-7(8(10)11)5-6-1-3-12-4-2-6/h6-7H,1-5H2,(H,10,11)
InChIKeyQSFKWKOKUYDFPY-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-oxotetrahydro-2H-thiopyran-3-yl)propanoic acid
CID 21915695
Thiane-3-carboxylic acid
CID 19010951
2-(Thian-4-yl)acetic acid
CID 17926402
6-Thiaspiro(2.5)octane-1-carboxylic acid
CID 62389731
2-(Thian-3-yl)acetic acid
CID 82415531
2-Methylthiane-3-carboxylic acid
CID 165942276
3-[(3R)-2-oxothian-3-yl]propanoic acid
CID 11435399
2-(6-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341359
2-(4-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341406
2-(5-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87342525
2-Fluoro-2-(3-hydroxythian-3-yl)acetic acid
CID 79366891
2-Fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
CID 79951183

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(thian-4-yl)propanoic acid?
The IUPAC name of 2-fluoro-3-(thian-4-yl)propanoic acid (CID 105446129) is 2-fluoro-3-(thian-4-yl)propanoic acid.
What is the SMILES notation for 2-fluoro-3-(thian-4-yl)propanoic acid?
The canonical SMILES for 2-fluoro-3-(thian-4-yl)propanoic acid is O=C(O)C(F)CC1CCSCC1.
What is the InChIKey of 2-fluoro-3-(thian-4-yl)propanoic acid?
The InChIKey is QSFKWKOKUYDFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2S/c9-7(8(10)11)5-6-1-3-12-4-2-6/h6-7H,1-5H2,(H,10,11).
What are the key properties of 2-fluoro-3-(thian-4-yl)propanoic acid?
2-fluoro-3-(thian-4-yl)propanoic acid has a molecular weight of 192.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(thian-4-yl)propanoic acid is sourced from PubChem (CID 105446129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).