4-(fluoromethyl)thiane-4-carboxylic acid

C7H11FO2S — CID 83816753

IUPAC4-(fluoromethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(CF)CCSCC1
InChIInChI=1S/C7H11FO2S/c8-5-7(6(9)10)1-3-11-4-2-7/h1-5H2,(H,9,10)
InChIKeyYJQISPQOLUEVRZ-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.55
Rot. Bonds2

About 4-(fluoromethyl)thiane-4-carboxylic acid

4-(fluoromethyl)thiane-4-carboxylic acid (PubChem CID 83816753) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-(fluoromethyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(fluoromethyl)thiane-4-carboxylic acid
PubChem CID83816753
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name4-(fluoromethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(CF)CCSCC1
InChIInChI=1S/C7H11FO2S/c8-5-7(6(9)10)1-3-11-4-2-7/h1-5H2,(H,9,10)
InChIKeyYJQISPQOLUEVRZ-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tetrahydrothiopyran-4-carboxylic acid
CID 21598642
2-(5-Fluoropentylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340061
2-(4-Fluoropentylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341270
4-Tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid
CID 118157924
2-[1-(2-Fluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 80699405
2-[1-(3-Fluoropropylsulfanylmethyl)cyclopropyl]acetic acid
CID 81106397
2-Fluoro-2-(thian-4-yl)acetic acid
CID 81358493
2-(4-Fluorothian-4-yl)acetic acid
CID 83816754
4-(2-Fluoropropan-2-yl)thiane-4-carboxylic acid
CID 83820075
4-(Fluoromethyl)-1,1-dioxothiane-4-carboxylic acid
CID 83820760
4-(Trifluoromethyl)thiane-4-carboxylic acid
CID 83917069
3-Fluorothiane-3-carboxylic acid
CID 84021286

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)thiane-4-carboxylic acid?
The IUPAC name of 4-(fluoromethyl)thiane-4-carboxylic acid (CID 83816753) is 4-(fluoromethyl)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(fluoromethyl)thiane-4-carboxylic acid?
The canonical SMILES for 4-(fluoromethyl)thiane-4-carboxylic acid is O=C(O)C1(CF)CCSCC1.
What is the InChIKey of 4-(fluoromethyl)thiane-4-carboxylic acid?
The InChIKey is YJQISPQOLUEVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c8-5-7(6(9)10)1-3-11-4-2-7/h1-5H2,(H,9,10).
What are the key properties of 4-(fluoromethyl)thiane-4-carboxylic acid?
4-(fluoromethyl)thiane-4-carboxylic acid has a molecular weight of 178.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)thiane-4-carboxylic acid is sourced from PubChem (CID 83816753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).