3-(2,2-difluoroethyl)thiane-3-carboxylic acid

C8H12F2O2S — CID 105463995

IUPAC3-(2,2-difluoroethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)F)CCCSC1
InChIInChI=1S/C8H12F2O2S/c9-6(10)4-8(7(11)12)2-1-3-13-5-8/h6H,1-5H2,(H,11,12)
InChIKeyVXLOBCHJSQXXQH-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.24
Rot. Bonds3

About 3-(2,2-difluoroethyl)thiane-3-carboxylic acid

3-(2,2-difluoroethyl)thiane-3-carboxylic acid (PubChem CID 105463995) has the molecular formula C8H12F2O2S and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)thiane-3-carboxylic acid
PubChem CID105463995
Molecular FormulaC8H12F2O2S
Molecular Weight210.24 g/mol
Exact Mass210.05
IUPAC Name3-(2,2-difluoroethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)F)CCCSC1
InChIInChI=1S/C8H12F2O2S/c9-6(10)4-8(7(11)12)2-1-3-13-5-8/h6H,1-5H2,(H,11,12)
InChIKeyVXLOBCHJSQXXQH-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2,2-Difluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442124
2-[1-(2,2,2-Trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65443069
2-[1-(3,3,3-Trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid
CID 65443900
2-(3,3,3-Trifluoropropyl)thiolane-2-carboxylic acid
CID 83173490
2-(2,2,2-Trifluoroethyl)thiolane-2-carboxylic acid
CID 83174123
2-(2,2-Difluoroethyl)thiolane-2-carboxylic acid
CID 83174225
4-(Fluoromethyl)thiane-4-carboxylic acid
CID 83816753
2-(4-Fluorothian-4-yl)acetic acid
CID 83816754
2-(3-Fluorothian-3-yl)acetic acid
CID 83816755
3-Fluoro-2-(thian-4-yl)propanoic acid
CID 83818156
4-(2-Fluoropropan-2-yl)thiane-4-carboxylic acid
CID 83820075
3,3,3-Trifluoro-2-(thian-4-yl)propanoic acid
CID 83823682

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)thiane-3-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethyl)thiane-3-carboxylic acid (CID 105463995) is 3-(2,2-difluoroethyl)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethyl)thiane-3-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethyl)thiane-3-carboxylic acid is O=C(O)C1(CC(F)F)CCCSC1.
What is the InChIKey of 3-(2,2-difluoroethyl)thiane-3-carboxylic acid?
The InChIKey is VXLOBCHJSQXXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2S/c9-6(10)4-8(7(11)12)2-1-3-13-5-8/h6H,1-5H2,(H,11,12).
What are the key properties of 3-(2,2-difluoroethyl)thiane-3-carboxylic acid?
3-(2,2-difluoroethyl)thiane-3-carboxylic acid has a molecular weight of 210.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)thiane-3-carboxylic acid is sourced from PubChem (CID 105463995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).