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

C9H15FO2S — CID 84779160

IUPAC3-fluoro-4-propylthiane-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCSCC1F
InChIInChI=1S/C9H15FO2S/c1-2-3-9(8(11)12)4-5-13-6-7(9)10/h7H,2-6H2,1H3,(H,11,12)
InChIKeyQNZJPLLWCHBCDA-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.33
Rot. Bonds3

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

3-fluoro-4-propylthiane-4-carboxylic acid (PubChem CID 84779160) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-fluoro-4-propylthiane-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-propylthiane-4-carboxylic acid
PubChem CID84779160
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name3-fluoro-4-propylthiane-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCSCC1F
InChIInChI=1S/C9H15FO2S/c1-2-3-9(8(11)12)4-5-13-6-7(9)10/h7H,2-6H2,1H3,(H,11,12)
InChIKeyQNZJPLLWCHBCDA-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-Fluorohexylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340919
2-(6-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341359
2-(4-Fluorohexylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341375
2-(4-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341406
2-(6-Fluorohexylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341722
2-(5-Fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87342525
4-Tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid
CID 118157924
2-Fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetic acid
CID 79947660
2-Fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
CID 79955368
2-[1-(2-Fluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 80699405
2-[1-(3-Fluoropropylsulfanylmethyl)cyclopropyl]acetic acid
CID 81106397

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-propylthiane-4-carboxylic acid?
The IUPAC name of 3-fluoro-4-propylthiane-4-carboxylic acid (CID 84779160) is 3-fluoro-4-propylthiane-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-propylthiane-4-carboxylic acid?
The canonical SMILES for 3-fluoro-4-propylthiane-4-carboxylic acid is CCCC1(C(=O)O)CCSCC1F.
What is the InChIKey of 3-fluoro-4-propylthiane-4-carboxylic acid?
The InChIKey is QNZJPLLWCHBCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2S/c1-2-3-9(8(11)12)4-5-13-6-7(9)10/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-fluoro-4-propylthiane-4-carboxylic acid?
3-fluoro-4-propylthiane-4-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 3-fluoro-4-propylthiane-4-carboxylic acid is sourced from PubChem (CID 84779160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).