2-fluoro-2-(4-methylthiolan-3-yl)acetic acid

C7H11FO2S — CID 130826307

IUPAC2-fluoro-2-(4-methylthiolan-3-yl)acetic acid
SMILESCC1CSCC1C(F)C(=O)O
InChIInChI=1S/C7H11FO2S/c1-4-2-11-3-5(4)6(8)7(9)10/h4-6H,2-3H2,1H3,(H,9,10)
InChIKeyPPXQHUJCBJRAMY-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.41
Rot. Bonds2

About 2-fluoro-2-(4-methylthiolan-3-yl)acetic acid

2-fluoro-2-(4-methylthiolan-3-yl)acetic acid (PubChem CID 130826307) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-fluoro-2-(4-methylthiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(4-methylthiolan-3-yl)acetic acid
PubChem CID130826307
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name2-fluoro-2-(4-methylthiolan-3-yl)acetic acid
SMILESCC1CSCC1C(F)C(=O)O
InChIInChI=1S/C7H11FO2S/c1-4-2-11-3-5(4)6(8)7(9)10/h4-6H,2-3H2,1H3,(H,9,10)
InChIKeyPPXQHUJCBJRAMY-UHFFFAOYSA-N
XLogP1.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
2-(5-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87342525
2-Ethylsulfanyl-5,5,5-trifluoro-4-methylpentanoic acid
CID 169993122
2-(Trifluoromethyl)thiolane-2-carboxylic acid
CID 177001668
2-Fluoro-2-(thian-4-yl)acetic acid
CID 81358493

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(4-methylthiolan-3-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(4-methylthiolan-3-yl)acetic acid (CID 130826307) is 2-fluoro-2-(4-methylthiolan-3-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(4-methylthiolan-3-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(4-methylthiolan-3-yl)acetic acid is CC1CSCC1C(F)C(=O)O.
What is the InChIKey of 2-fluoro-2-(4-methylthiolan-3-yl)acetic acid?
The InChIKey is PPXQHUJCBJRAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c1-4-2-11-3-5(4)6(8)7(9)10/h4-6H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-fluoro-2-(4-methylthiolan-3-yl)acetic acid?
2-fluoro-2-(4-methylthiolan-3-yl)acetic acid has a molecular weight of 178.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(4-methylthiolan-3-yl)acetic acid is sourced from PubChem (CID 130826307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).