3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid

C11H17FO2S — CID 115038947

IUPAC3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid
SMILESCC1(F)CC(C(=O)O)(C2CCCSC2)C1
InChIInChI=1S/C11H17FO2S/c1-10(12)6-11(7-10,9(13)14)8-3-2-4-15-5-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyOGJLVLMSBABTBY-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.72
Rot. Bonds2

About 3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid

3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid (PubChem CID 115038947) has the molecular formula C11H17FO2S and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid
PubChem CID115038947
Molecular FormulaC11H17FO2S
Molecular Weight232.32 g/mol
Exact Mass232.09
IUPAC Name3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid
SMILESCC1(F)CC(C(=O)O)(C2CCCSC2)C1
InChIInChI=1S/C11H17FO2S/c1-10(12)6-11(7-10,9(13)14)8-3-2-4-15-5-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyOGJLVLMSBABTBY-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid (CID 115038947) is 3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid is CC1(F)CC(C(=O)O)(C2CCCSC2)C1.
What is the InChIKey of 3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid?
The InChIKey is OGJLVLMSBABTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO2S/c1-10(12)6-11(7-10,9(13)14)8-3-2-4-15-5-8/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid?
3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid has a molecular weight of 232.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115038947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).