4-fluoro-3-methylthiane-3-carboxylic acid

C7H11FO2S — CID 84767639

IUPAC4-fluoro-3-methylthiane-3-carboxylic acid
SMILESCC1(C(=O)O)CSCCC1F
InChIInChI=1S/C7H11FO2S/c1-7(6(9)10)4-11-3-2-5(7)8/h5H,2-4H2,1H3,(H,9,10)
InChIKeyPQOMHKWJUAHHDS-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.55
Rot. Bonds1

About 4-fluoro-3-methylthiane-3-carboxylic acid

4-fluoro-3-methylthiane-3-carboxylic acid (PubChem CID 84767639) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-fluoro-3-methylthiane-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-methylthiane-3-carboxylic acid
PubChem CID84767639
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name4-fluoro-3-methylthiane-3-carboxylic acid
SMILESCC1(C(=O)O)CSCCC1F
InChIInChI=1S/C7H11FO2S/c1-7(6(9)10)4-11-3-2-5(7)8/h5H,2-4H2,1H3,(H,9,10)
InChIKeyPQOMHKWJUAHHDS-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Thiane-3-carboxylic acid
CID 19010951
2-Methylthiane-3-carboxylic acid
CID 165942276
2-(4-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87339766
2-(5-Fluoropentylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340061
2-(5-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87340541
2-(4-Fluoropentylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341270
2-(4-Fluorobutylsulfanyl)-4-methylpentanoic acid
CID 87341721
2-(3-Fluoropropylsulfanyl)-4-methylpentanoic acid
CID 87342297
4-Tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid
CID 118157924
2-Fluoro-2-(thian-4-yl)acetic acid
CID 81358493
4-(Fluoromethyl)thiane-4-carboxylic acid
CID 83816753
2-(4-Fluorothian-4-yl)acetic acid
CID 83816754

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methylthiane-3-carboxylic acid?
The IUPAC name of 4-fluoro-3-methylthiane-3-carboxylic acid (CID 84767639) is 4-fluoro-3-methylthiane-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-methylthiane-3-carboxylic acid?
The canonical SMILES for 4-fluoro-3-methylthiane-3-carboxylic acid is CC1(C(=O)O)CSCCC1F.
What is the InChIKey of 4-fluoro-3-methylthiane-3-carboxylic acid?
The InChIKey is PQOMHKWJUAHHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c1-7(6(9)10)4-11-3-2-5(7)8/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of 4-fluoro-3-methylthiane-3-carboxylic acid?
4-fluoro-3-methylthiane-3-carboxylic acid has a molecular weight of 178.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methylthiane-3-carboxylic acid is sourced from PubChem (CID 84767639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).