5-phenylthiolane-2-carboxylic acid

C11H12O2S — CID 146504602

IUPAC5-phenylthiolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2ccccc2)S1
InChIInChI=1S/C11H12O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)
InChIKeyRPSRMFGSHVRJHC-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.71
Rot. Bonds2

About 5-phenylthiolane-2-carboxylic acid

5-phenylthiolane-2-carboxylic acid (PubChem CID 146504602) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 5-phenylthiolane-2-carboxylic acid.

Molecular Properties

Compound Name5-phenylthiolane-2-carboxylic acid
PubChem CID146504602
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name5-phenylthiolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2ccccc2)S1
InChIInChI=1S/C11H12O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)
InChIKeyRPSRMFGSHVRJHC-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenylthiolane-2-carboxylic acid?
The IUPAC name of 5-phenylthiolane-2-carboxylic acid (CID 146504602) is 5-phenylthiolane-2-carboxylic acid.
What is the SMILES notation for 5-phenylthiolane-2-carboxylic acid?
The canonical SMILES for 5-phenylthiolane-2-carboxylic acid is O=C(O)C1CCC(c2ccccc2)S1.
What is the InChIKey of 5-phenylthiolane-2-carboxylic acid?
The InChIKey is RPSRMFGSHVRJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13).
What are the key properties of 5-phenylthiolane-2-carboxylic acid?
5-phenylthiolane-2-carboxylic acid has a molecular weight of 208.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylthiolane-2-carboxylic acid is sourced from PubChem (CID 146504602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).