2-(3-fluorothian-3-yl)-2-methylpropanoic acid

C9H15FO2S — CID 105459106

IUPAC2-(3-fluorothian-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(F)CCCSC1
InChIInChI=1S/C9H15FO2S/c1-8(2,7(11)12)9(10)4-3-5-13-6-9/h3-6H2,1-2H3,(H,11,12)
InChIKeyFCEJOZUFRQXCMV-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.33
Rot. Bonds2

About 2-(3-fluorothian-3-yl)-2-methylpropanoic acid

2-(3-fluorothian-3-yl)-2-methylpropanoic acid (PubChem CID 105459106) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(3-fluorothian-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-fluorothian-3-yl)-2-methylpropanoic acid
PubChem CID105459106
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name2-(3-fluorothian-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(F)CCCSC1
InChIInChI=1S/C9H15FO2S/c1-8(2,7(11)12)9(10)4-3-5-13-6-9/h3-6H2,1-2H3,(H,11,12)
InChIKeyFCEJOZUFRQXCMV-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorothian-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(3-fluorothian-3-yl)-2-methylpropanoic acid (CID 105459106) is 2-(3-fluorothian-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-fluorothian-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-fluorothian-3-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)C1(F)CCCSC1.
What is the InChIKey of 2-(3-fluorothian-3-yl)-2-methylpropanoic acid?
The InChIKey is FCEJOZUFRQXCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2S/c1-8(2,7(11)12)9(10)4-3-5-13-6-9/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-fluorothian-3-yl)-2-methylpropanoic acid?
2-(3-fluorothian-3-yl)-2-methylpropanoic acid has a molecular weight of 206.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorothian-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 105459106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).