(2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane

C15H19FO2S — CID 101025299

IUPAC(2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane
SMILESC=CCC[C@@H](F)[C@]1(CS(=O)c2ccc(C)cc2)CO1
InChIInChI=1S/C15H19FO2S/c1-3-4-5-14(16)15(10-18-15)11-19(17)13-8-6-12(2)7-9-13/h3,6-9,14H,1,4-5,10-11H2,2H3/t14-,15-,19?/m1/s1
InChIKeyBYRQHKSUJCAGLO-YCQNMSHMSA-N
MW282.38 g/mol
LogP3.18
Rot. Bonds7

About (2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane

(2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane (PubChem CID 101025299) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane
PubChem CID101025299
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name(2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane
SMILESC=CCC[C@@H](F)[C@]1(CS(=O)c2ccc(C)cc2)CO1
InChIInChI=1S/C15H19FO2S/c1-3-4-5-14(16)15(10-18-15)11-19(17)13-8-6-12(2)7-9-13/h3,6-9,14H,1,4-5,10-11H2,2H3/t14-,15-,19?/m1/s1
InChIKeyBYRQHKSUJCAGLO-YCQNMSHMSA-N
XLogP3.18
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(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
1-[(E)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190135
1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190136
1-(3-Ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
CID 121008073
1-(3-Ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene
CID 134876134
1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 134879272
chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury
CID 134880965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane?
The IUPAC name of (2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane (CID 101025299) is (2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane.
What is the SMILES notation for (2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane?
The canonical SMILES for (2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane is C=CCC[C@@H](F)[C@]1(CS(=O)c2ccc(C)cc2)CO1.
What is the InChIKey of (2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane?
The InChIKey is BYRQHKSUJCAGLO-YCQNMSHMSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-3-4-5-14(16)15(10-18-15)11-19(17)13-8-6-12(2)7-9-13/h3,6-9,14H,1,4-5,10-11H2,2H3/t14-,15-,19?/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane?
(2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane has a molecular weight of 282.38 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-fluoropent-4-enyl]-2-[(4-methylphenyl)sulfinylmethyl]oxirane is sourced from PubChem (CID 101025299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).