thietane-3-carboxylic acid

C4H6O2S — CID 23270602

IUPACthietane-3-carboxylic acid
SMILESO=C(O)C1CSC1
InChIInChI=1S/C4H6O2S/c5-4(6)3-1-7-2-3/h3H,1-2H2,(H,5,6)
InChIKeyBDIPXAVHQNFRNU-UHFFFAOYSA-N
MW118.16 g/mol
LogP0.43
Rot. Bonds1

About thietane-3-carboxylic acid

thietane-3-carboxylic acid (PubChem CID 23270602) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is thietane-3-carboxylic acid.

Molecular Properties

Compound Namethietane-3-carboxylic acid
PubChem CID23270602
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Namethietane-3-carboxylic acid
SMILESO=C(O)C1CSC1
InChIInChI=1S/C4H6O2S/c5-4(6)3-1-7-2-3/h3H,1-2H2,(H,5,6)
InChIKeyBDIPXAVHQNFRNU-UHFFFAOYSA-N
XLogP0.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of thietane-3-carboxylic acid?
The IUPAC name of thietane-3-carboxylic acid (CID 23270602) is thietane-3-carboxylic acid.
What is the SMILES notation for thietane-3-carboxylic acid?
The canonical SMILES for thietane-3-carboxylic acid is O=C(O)C1CSC1.
What is the InChIKey of thietane-3-carboxylic acid?
The InChIKey is BDIPXAVHQNFRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S/c5-4(6)3-1-7-2-3/h3H,1-2H2,(H,5,6).
What are the key properties of thietane-3-carboxylic acid?
thietane-3-carboxylic acid has a molecular weight of 118.16 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thietane-3-carboxylic acid is sourced from PubChem (CID 23270602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).