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

C9H15FO2S — CID 105459101

IUPAC2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid
SMILESCC(F)(CC1CCCSC1)C(=O)O
InChIInChI=1S/C9H15FO2S/c1-9(10,8(11)12)5-7-3-2-4-13-6-7/h7H,2-6H2,1H3,(H,11,12)
InChIKeyNAKGXESIUFYLJM-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.33
Rot. Bonds3

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

2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid (PubChem CID 105459101) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid.

Molecular Properties

Compound Name2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid
PubChem CID105459101
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid
SMILESCC(F)(CC1CCCSC1)C(=O)O
InChIInChI=1S/C9H15FO2S/c1-9(10,8(11)12)5-7-3-2-4-13-6-7/h7H,2-6H2,1H3,(H,11,12)
InChIKeyNAKGXESIUFYLJM-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

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8-Methyl-2-(6-methylheptyl)-2-(6-methylheptylsulfanyl)nonanoic acid
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3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic Acid
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1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
4,4-Difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
CID 143106081
2-Methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid
CID 174648387
2-Methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid
CID 174660140
2-Methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid
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CID 174660211
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CID 174721827

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid?
The IUPAC name of 2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid (CID 105459101) is 2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid.
What is the SMILES notation for 2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid?
The canonical SMILES for 2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid is CC(F)(CC1CCCSC1)C(=O)O.
What is the InChIKey of 2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid?
The InChIKey is NAKGXESIUFYLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2S/c1-9(10,8(11)12)5-7-3-2-4-13-6-7/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid?
2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid has a molecular weight of 206.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-3-(thian-3-yl)propanoic acid is sourced from PubChem (CID 105459101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).