(2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane

C13H17FO2S — CID 10934101

IUPAC(2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane
SMILESCc1ccc([S@@](=O)C[C@H]2OC[C@H](C)[C@H]2F)cc1
InChIInChI=1S/C13H17FO2S/c1-9-3-5-11(6-4-9)17(15)8-12-13(14)10(2)7-16-12/h3-6,10,12-13H,7-8H2,1-2H3/t10-,12+,13+,17-/m0/s1
InChIKeyIBTSGWXQZFUPME-VDXNLZSASA-N
MW256.34 g/mol
LogP2.48
Rot. Bonds3

About (2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane

(2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane (PubChem CID 10934101) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is (2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane.

Molecular Properties

Compound Name(2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane
PubChem CID10934101
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name(2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane
SMILESCc1ccc([S@@](=O)C[C@H]2OC[C@H](C)[C@H]2F)cc1
InChIInChI=1S/C13H17FO2S/c1-9-3-5-11(6-4-9)17(15)8-12-13(14)10(2)7-16-12/h3-6,10,12-13H,7-8H2,1-2H3/t10-,12+,13+,17-/m0/s1
InChIKeyIBTSGWXQZFUPME-VDXNLZSASA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane with MolForge

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Related Compounds

1,1-Dioxo-1lambda6-thiolan-3-yl 4-methylbenzene-1-sulfonate
CID 3113012
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
1-Methyl-2-(2-propan-2-yloxyethylsulfonyl)benzene
CID 71981822
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870
Ctk3H9773
CID 10657326
(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11779969
(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13624105
(2R)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13899495

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane?
The IUPAC name of (2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane (CID 10934101) is (2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane.
What is the SMILES notation for (2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane?
The canonical SMILES for (2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane is Cc1ccc([S@@](=O)C[C@H]2OC[C@H](C)[C@H]2F)cc1.
What is the InChIKey of (2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane?
The InChIKey is IBTSGWXQZFUPME-VDXNLZSASA-N. The full InChI is InChI=1S/C13H17FO2S/c1-9-3-5-11(6-4-9)17(15)8-12-13(14)10(2)7-16-12/h3-6,10,12-13H,7-8H2,1-2H3/t10-,12+,13+,17-/m0/s1.
What are the key properties of (2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane?
(2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane has a molecular weight of 256.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-fluoro-4-methyl-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane is sourced from PubChem (CID 10934101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).