2-(4,4-difluorothian-3-yl)acetic acid

C7H10F2O2S — CID 84773909

IUPAC2-(4,4-difluorothian-3-yl)acetic acid
SMILESO=C(O)CC1CSCCC1(F)F
InChIInChI=1S/C7H10F2O2S/c8-7(9)1-2-12-4-5(7)3-6(10)11/h5H,1-4H2,(H,10,11)
InChIKeyWXYALZKZZPNNDM-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.85
Rot. Bonds2

About 2-(4,4-difluorothian-3-yl)acetic acid

2-(4,4-difluorothian-3-yl)acetic acid (PubChem CID 84773909) has the molecular formula C7H10F2O2S and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-(4,4-difluorothian-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4,4-difluorothian-3-yl)acetic acid
PubChem CID84773909
Molecular FormulaC7H10F2O2S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name2-(4,4-difluorothian-3-yl)acetic acid
SMILESO=C(O)CC1CSCCC1(F)F
InChIInChI=1S/C7H10F2O2S/c8-7(9)1-2-12-4-5(7)3-6(10)11/h5H,1-4H2,(H,10,11)
InChIKeyWXYALZKZZPNNDM-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Thian-3-yl)acetic acid
CID 82415531
2-Methylthiane-3-carboxylic acid
CID 165942276
2-Butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid
CID 142648287
2,2-Difluoro-2-(3-hydroxythian-3-yl)acetic acid
CID 62873502
2-Fluoro-2-(3-hydroxythian-3-yl)acetic acid
CID 79366891
2,2-Difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
CID 79950981
2-(1,1-Dioxothian-3-yl)-2-fluoroacetic acid
CID 81357754
2-Fluoro-2-(thian-4-yl)acetic acid
CID 81358493
2-(4,4,4-Trifluorobutyl)thiolane-2-carboxylic acid
CID 83173765
2-(2,2,2-Trifluoroethyl)thiolane-2-carboxylic acid
CID 83174123
2-(2,2-Difluoroethyl)thiolane-2-carboxylic acid
CID 83174225
2-(4-Fluorothian-4-yl)acetic acid
CID 83816754

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorothian-3-yl)acetic acid?
The IUPAC name of 2-(4,4-difluorothian-3-yl)acetic acid (CID 84773909) is 2-(4,4-difluorothian-3-yl)acetic acid.
What is the SMILES notation for 2-(4,4-difluorothian-3-yl)acetic acid?
The canonical SMILES for 2-(4,4-difluorothian-3-yl)acetic acid is O=C(O)CC1CSCCC1(F)F.
What is the InChIKey of 2-(4,4-difluorothian-3-yl)acetic acid?
The InChIKey is WXYALZKZZPNNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2S/c8-7(9)1-2-12-4-5(7)3-6(10)11/h5H,1-4H2,(H,10,11).
What are the key properties of 2-(4,4-difluorothian-3-yl)acetic acid?
2-(4,4-difluorothian-3-yl)acetic acid has a molecular weight of 196.22 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorothian-3-yl)acetic acid is sourced from PubChem (CID 84773909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).