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

C7H10F2O2S — CID 84773908

IUPAC2-(3,3-difluorothian-4-yl)acetic acid
SMILESO=C(O)CC1CCSCC1(F)F
InChIInChI=1S/C7H10F2O2S/c8-7(9)4-12-2-1-5(7)3-6(10)11/h5H,1-4H2,(H,10,11)
InChIKeySIDSPLQWUQRQNX-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.85
Rot. Bonds2

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

2-(3,3-difluorothian-4-yl)acetic acid (PubChem CID 84773908) has the molecular formula C7H10F2O2S and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-(3,3-difluorothian-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3,3-difluorothian-4-yl)acetic acid
PubChem CID84773908
Molecular FormulaC7H10F2O2S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name2-(3,3-difluorothian-4-yl)acetic acid
SMILESO=C(O)CC1CCSCC1(F)F
InChIInChI=1S/C7H10F2O2S/c8-7(9)4-12-2-1-5(7)3-6(10)11/h5H,1-4H2,(H,10,11)
InChIKeySIDSPLQWUQRQNX-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

Tetrahydrothiopyran-4-carboxylic acid
CID 21598642
Thiane-3-carboxylic acid
CID 19010951
2-(Thian-4-yl)acetic acid
CID 17926402
2-Methylthiane-3-carboxylic acid
CID 165942276
2-(4-Sulfanylthian-4-yl)acetic acid
CID 53658790
2-(3,3-Difluoropropylsulfanyl)-4-methylpentanoic acid
CID 87339811
4-Methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid
CID 87340196
2-(4,4-Difluoropentylsulfanyl)-4-methylpentanoic acid
CID 87340912
4-Methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoic acid
CID 87341259
4-Methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoic acid
CID 87341333
4-Methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoic acid
CID 87341767
2-(5,5-Difluoropentylsulfanyl)-4-methylpentanoic acid
CID 87341937

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorothian-4-yl)acetic acid?
The IUPAC name of 2-(3,3-difluorothian-4-yl)acetic acid (CID 84773908) is 2-(3,3-difluorothian-4-yl)acetic acid.
What is the SMILES notation for 2-(3,3-difluorothian-4-yl)acetic acid?
The canonical SMILES for 2-(3,3-difluorothian-4-yl)acetic acid is O=C(O)CC1CCSCC1(F)F.
What is the InChIKey of 2-(3,3-difluorothian-4-yl)acetic acid?
The InChIKey is SIDSPLQWUQRQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2S/c8-7(9)4-12-2-1-5(7)3-6(10)11/h5H,1-4H2,(H,10,11).
What are the key properties of 2-(3,3-difluorothian-4-yl)acetic acid?
2-(3,3-difluorothian-4-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-(3,3-difluorothian-4-yl)acetic acid is sourced from PubChem (CID 84773908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).