2-(3-fluorothiolan-3-yl)acetic acid

C6H9FO2S — CID 83815808

IUPAC2-(3-fluorothiolan-3-yl)acetic acid
SMILESO=C(O)CC1(F)CCSC1
InChIInChI=1S/C6H9FO2S/c7-6(3-5(8)9)1-2-10-4-6/h1-4H2,(H,8,9)
InChIKeyXSBJTFXZAYQQMJ-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.31
Rot. Bonds2

About 2-(3-fluorothiolan-3-yl)acetic acid

2-(3-fluorothiolan-3-yl)acetic acid (PubChem CID 83815808) has the molecular formula C6H9FO2S and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-(3-fluorothiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-fluorothiolan-3-yl)acetic acid
PubChem CID83815808
Molecular FormulaC6H9FO2S
Molecular Weight164.20 g/mol
Exact Mass164.03
IUPAC Name2-(3-fluorothiolan-3-yl)acetic acid
SMILESO=C(O)CC1(F)CCSC1
InChIInChI=1S/C6H9FO2S/c7-6(3-5(8)9)1-2-10-4-6/h1-4H2,(H,8,9)
InChIKeyXSBJTFXZAYQQMJ-UHFFFAOYSA-N
XLogP1.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorothiolan-3-yl)acetic acid?
The IUPAC name of 2-(3-fluorothiolan-3-yl)acetic acid (CID 83815808) is 2-(3-fluorothiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(3-fluorothiolan-3-yl)acetic acid?
The canonical SMILES for 2-(3-fluorothiolan-3-yl)acetic acid is O=C(O)CC1(F)CCSC1.
What is the InChIKey of 2-(3-fluorothiolan-3-yl)acetic acid?
The InChIKey is XSBJTFXZAYQQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO2S/c7-6(3-5(8)9)1-2-10-4-6/h1-4H2,(H,8,9).
What are the key properties of 2-(3-fluorothiolan-3-yl)acetic acid?
2-(3-fluorothiolan-3-yl)acetic acid has a molecular weight of 164.20 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorothiolan-3-yl)acetic acid is sourced from PubChem (CID 83815808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).