3-ethyl-4-fluorothiane-3-carboxylic acid

C8H13FO2S — CID 84772422

IUPAC3-ethyl-4-fluorothiane-3-carboxylic acid
SMILESCCC1(C(=O)O)CSCCC1F
InChIInChI=1S/C8H13FO2S/c1-2-8(7(10)11)5-12-4-3-6(8)9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyXFWDKJBPMVFIQP-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.94
Rot. Bonds2

About 3-ethyl-4-fluorothiane-3-carboxylic acid

3-ethyl-4-fluorothiane-3-carboxylic acid (PubChem CID 84772422) has the molecular formula C8H13FO2S and a molecular weight of 192.25 g/mol. Its IUPAC name is 3-ethyl-4-fluorothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-fluorothiane-3-carboxylic acid
PubChem CID84772422
Molecular FormulaC8H13FO2S
Molecular Weight192.25 g/mol
Exact Mass192.06
IUPAC Name3-ethyl-4-fluorothiane-3-carboxylic acid
SMILESCCC1(C(=O)O)CSCCC1F
InChIInChI=1S/C8H13FO2S/c1-2-8(7(10)11)5-12-4-3-6(8)9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyXFWDKJBPMVFIQP-UHFFFAOYSA-N
XLogP1.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.94
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-ethyl-4-fluorothiane-3-carboxylic acid?
The IUPAC name of 3-ethyl-4-fluorothiane-3-carboxylic acid (CID 84772422) is 3-ethyl-4-fluorothiane-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-fluorothiane-3-carboxylic acid?
The canonical SMILES for 3-ethyl-4-fluorothiane-3-carboxylic acid is CCC1(C(=O)O)CSCCC1F.
What is the InChIKey of 3-ethyl-4-fluorothiane-3-carboxylic acid?
The InChIKey is XFWDKJBPMVFIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2S/c1-2-8(7(10)11)5-12-4-3-6(8)9/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-ethyl-4-fluorothiane-3-carboxylic acid?
3-ethyl-4-fluorothiane-3-carboxylic acid has a molecular weight of 192.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-fluorothiane-3-carboxylic acid is sourced from PubChem (CID 84772422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).