(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one

C11H11FO3S — CID 46930652

IUPAC(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)[C@H](Sc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C11H11FO3S/c1-6-9(13)10(11(14)15-6)16-8-4-2-7(12)3-5-8/h2-6,9-10,13H,1H3/t6-,9+,10+/m0/s1
InChIKeyWBDVMYJOKYQOFK-WQGWLQIFSA-N
MW242.27 g/mol
LogP1.59
Rot. Bonds2

About (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one

(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one (PubChem CID 46930652) has the molecular formula C11H11FO3S and a molecular weight of 242.27 g/mol. Its IUPAC name is (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one
PubChem CID46930652
Molecular FormulaC11H11FO3S
Molecular Weight242.27 g/mol
Exact Mass242.04
IUPAC Name(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)[C@H](Sc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C11H11FO3S/c1-6-9(13)10(11(14)15-6)16-8-4-2-7(12)3-5-8/h2-6,9-10,13H,1H3/t6-,9+,10+/m0/s1
InChIKeyWBDVMYJOKYQOFK-WQGWLQIFSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one
CID 46930653
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
5-(Benzenesulfonylmethyl)-3-hydroxy-tetrahydrofuran-2-one
CID 390944
2-[(3-Fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
CID 17906738
2-[(2-Fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
CID 17906743
[2-[(2-Fluorophenyl)sulfanylmethyl]oxolan-3-yl] acetate
CID 17906745
2-[(4-Fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
CID 17906750
2-[(2,4-Difluorophenyl)sulfanylmethyl]oxolane-3,4-diol
CID 17906760
5-(4-Fluorophenyl)sulfanyl-3-hydroxypentanoic acid
CID 22062675
4-(4-Fluorophenyl)sulfanyl-3-hydroxybutanoic acid
CID 22141964
5-(4-Fluorophenyl)sulfonyl-3-hydroxypentanoic acid
CID 22389750
5-(4-Fluorophenyl)sulfinyl-3-hydroxypentanoic acid
CID 22389753

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one (CID 46930652) is (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one is C[C@@H]1OC(=O)[C@H](Sc2ccc(F)cc2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is WBDVMYJOKYQOFK-WQGWLQIFSA-N. The full InChI is InChI=1S/C11H11FO3S/c1-6-9(13)10(11(14)15-6)16-8-4-2-7(12)3-5-8/h2-6,9-10,13H,1H3/t6-,9+,10+/m0/s1.
What are the key properties of (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one?
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 242.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 46930652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).