[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate

C13H16O4S — CID 140763234

IUPAC[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2[C@H](O)CS[C@@H]2CO)cc1
InChIInChI=1S/C13H16O4S/c1-8-2-4-9(5-3-8)13(16)17-12-10(15)7-18-11(12)6-14/h2-5,10-12,14-15H,6-7H2,1H3/t10-,11-,12+/m1/s1
InChIKeyZEZSZVNUFYKCOC-UTUOFQBUSA-N
MW268.33 g/mol
LogP0.99
Rot. Bonds3

About [(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate

[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate (PubChem CID 140763234) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is [(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate
PubChem CID140763234
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2[C@H](O)CS[C@@H]2CO)cc1
InChIInChI=1S/C13H16O4S/c1-8-2-4-9(5-3-8)13(16)17-12-10(15)7-18-11(12)6-14/h2-5,10-12,14-15H,6-7H2,1H3/t10-,11-,12+/m1/s1
InChIKeyZEZSZVNUFYKCOC-UTUOFQBUSA-N
XLogP0.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate (CID 140763234) is [(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@H]2[C@H](O)CS[C@@H]2CO)cc1.
What is the InChIKey of [(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate?
The InChIKey is ZEZSZVNUFYKCOC-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H16O4S/c1-8-2-4-9(5-3-8)13(16)17-12-10(15)7-18-11(12)6-14/h2-5,10-12,14-15H,6-7H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of [(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate?
[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate has a molecular weight of 268.33 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 140763234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).