2-(thietan-3-yl)acetic acid

C5H8O2S — CID 82593826

IUPAC2-(thietan-3-yl)acetic acid
SMILESO=C(O)CC1CSC1
InChIInChI=1S/C5H8O2S/c6-5(7)1-4-2-8-3-4/h4H,1-3H2,(H,6,7)
InChIKeyGPJDZMWQGWVIDL-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.82
Rot. Bonds2

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

2-(thietan-3-yl)acetic acid (PubChem CID 82593826) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 2-(thietan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(thietan-3-yl)acetic acid
PubChem CID82593826
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name2-(thietan-3-yl)acetic acid
SMILESO=C(O)CC1CSC1
InChIInChI=1S/C5H8O2S/c6-5(7)1-4-2-8-3-4/h4H,1-3H2,(H,6,7)
InChIKeyGPJDZMWQGWVIDL-UHFFFAOYSA-N
XLogP0.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(thietan-3-yl)acetic acid?
The IUPAC name of 2-(thietan-3-yl)acetic acid (CID 82593826) is 2-(thietan-3-yl)acetic acid.
What is the SMILES notation for 2-(thietan-3-yl)acetic acid?
The canonical SMILES for 2-(thietan-3-yl)acetic acid is O=C(O)CC1CSC1.
What is the InChIKey of 2-(thietan-3-yl)acetic acid?
The InChIKey is GPJDZMWQGWVIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c6-5(7)1-4-2-8-3-4/h4H,1-3H2,(H,6,7).
What are the key properties of 2-(thietan-3-yl)acetic acid?
2-(thietan-3-yl)acetic acid has a molecular weight of 132.18 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thietan-3-yl)acetic acid is sourced from PubChem (CID 82593826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).