4-fluoro-3-propylthiane-3-carboxylic acid

C9H15FO2S — CID 84779162

IUPAC4-fluoro-3-propylthiane-3-carboxylic acid
SMILESCCCC1(C(=O)O)CSCCC1F
InChIInChI=1S/C9H15FO2S/c1-2-4-9(8(11)12)6-13-5-3-7(9)10/h7H,2-6H2,1H3,(H,11,12)
InChIKeyWZMLAOHFDXAVJB-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.33
Rot. Bonds3

About 4-fluoro-3-propylthiane-3-carboxylic acid

4-fluoro-3-propylthiane-3-carboxylic acid (PubChem CID 84779162) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-fluoro-3-propylthiane-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-propylthiane-3-carboxylic acid
PubChem CID84779162
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name4-fluoro-3-propylthiane-3-carboxylic acid
SMILESCCCC1(C(=O)O)CSCCC1F
InChIInChI=1S/C9H15FO2S/c1-2-4-9(8(11)12)6-13-5-3-7(9)10/h7H,2-6H2,1H3,(H,11,12)
InChIKeyWZMLAOHFDXAVJB-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

2-Methylthiane-3-carboxylic acid
CID 165942276
2-(5-Fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340160
2-(6-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340186
2-(4-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340519
2-(7-Fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340820
2-(4-Fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341029
2-(7-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87342140
2-(5-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87342178
2-(6-Fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87342524
2-(3-Fluoropropyl)thiolane-2-carboxylic acid
CID 83173771
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-propylthiane-3-carboxylic acid?
The IUPAC name of 4-fluoro-3-propylthiane-3-carboxylic acid (CID 84779162) is 4-fluoro-3-propylthiane-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-propylthiane-3-carboxylic acid?
The canonical SMILES for 4-fluoro-3-propylthiane-3-carboxylic acid is CCCC1(C(=O)O)CSCCC1F.
What is the InChIKey of 4-fluoro-3-propylthiane-3-carboxylic acid?
The InChIKey is WZMLAOHFDXAVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2S/c1-2-4-9(8(11)12)6-13-5-3-7(9)10/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 4-fluoro-3-propylthiane-3-carboxylic acid?
4-fluoro-3-propylthiane-3-carboxylic 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 4-fluoro-3-propylthiane-3-carboxylic acid is sourced from PubChem (CID 84779162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).