(2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid

C12H14O3S — CID 11898208

IUPAC(2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid
SMILESC[C@@]1(O)C[C@H](c2ccccc2)S[C@@H]1C(=O)O
InChIInChI=1S/C12H14O3S/c1-12(15)7-9(16-10(12)11(13)14)8-5-3-2-4-6-8/h2-6,9-10,15H,7H2,1H3,(H,13,14)/t9-,10-,12-/m1/s1
InChIKeyYMQZLPSBXBXWNW-CKYFFXLPSA-N
MW238.31 g/mol
LogP2.07
Rot. Bonds2

About (2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid

(2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid (PubChem CID 11898208) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid
PubChem CID11898208
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid
SMILESC[C@@]1(O)C[C@H](c2ccccc2)S[C@@H]1C(=O)O
InChIInChI=1S/C12H14O3S/c1-12(15)7-9(16-10(12)11(13)14)8-5-3-2-4-6-8/h2-6,9-10,15H,7H2,1H3,(H,13,14)/t9-,10-,12-/m1/s1
InChIKeyYMQZLPSBXBXWNW-CKYFFXLPSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenylthiolane-2-carboxylic acid
CID 146504602
4-dipropoxyphosphoryl-2,6-diphenylthian-4-ol
CID 12612853
cis-(1R,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252591
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252590
1-methyl-2-phenylcyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 118483891
trans-(1S,2R)-1-methyl-2-phenylcyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 118483746
[(1R,2S)-2-methyl-2-(2-methylprop-1-enyl)cyclopropyl]benzene
CID 155932132
4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid
CID 23344570
trans-(1R,2S)-1-methyl-2-phenylcyclopropan-1-amine;hydrochloride
CID 118483877
4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid
CID 165485156
(1S,3S,5S,6S)-6-hydroxy-3-methyl-5-phenyltricyclo[4.3.0.01,3]non-7-en-9-one
CID 11776436
methyl (1R,2S,3R,5R)-3-hydroxy-3-methyl-2-phenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10683663

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid (CID 11898208) is (2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid is C[C@@]1(O)C[C@H](c2ccccc2)S[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid?
The InChIKey is YMQZLPSBXBXWNW-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H14O3S/c1-12(15)7-9(16-10(12)11(13)14)8-5-3-2-4-6-8/h2-6,9-10,15H,7H2,1H3,(H,13,14)/t9-,10-,12-/m1/s1.
What are the key properties of (2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid?
(2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-hydroxy-3-methyl-5-phenylthiolane-2-carboxylic acid is sourced from PubChem (CID 11898208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).