(3R,4R)-4-phenylthiolane-3-carboxylic acid

C11H12O2S — CID 101058363

IUPAC(3R,4R)-4-phenylthiolane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSC[C@H]1c1ccccc1
InChIInChI=1S/C11H12O2S/c12-11(13)10-7-14-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)/t9-,10+/m0/s1
InChIKeyZABHZUNEOJIABN-VHSXEESVSA-N
MW208.28 g/mol
LogP2.22
Rot. Bonds2

About (3R,4R)-4-phenylthiolane-3-carboxylic acid

(3R,4R)-4-phenylthiolane-3-carboxylic acid (PubChem CID 101058363) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is (3R,4R)-4-phenylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-phenylthiolane-3-carboxylic acid
PubChem CID101058363
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name(3R,4R)-4-phenylthiolane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSC[C@H]1c1ccccc1
InChIInChI=1S/C11H12O2S/c12-11(13)10-7-14-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)/t9-,10+/m0/s1
InChIKeyZABHZUNEOJIABN-VHSXEESVSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-phenylthiolane-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-phenylthiolane-3-carboxylic acid (CID 101058363) is (3R,4R)-4-phenylthiolane-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-phenylthiolane-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-phenylthiolane-3-carboxylic acid is O=C(O)[C@@H]1CSC[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-4-phenylthiolane-3-carboxylic acid?
The InChIKey is ZABHZUNEOJIABN-VHSXEESVSA-N. The full InChI is InChI=1S/C11H12O2S/c12-11(13)10-7-14-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,13)/t9-,10+/m0/s1.
What are the key properties of (3R,4R)-4-phenylthiolane-3-carboxylic acid?
(3R,4R)-4-phenylthiolane-3-carboxylic acid has a molecular weight of 208.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-phenylthiolane-3-carboxylic acid is sourced from PubChem (CID 101058363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).