1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene

C10H9F3OS — CID 10933393

IUPAC1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene
SMILESCc1ccc([S@](=O)/C=C/C(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-8-2-4-9(5-3-8)15(14)7-6-10(11,12)13/h2-7H,1H3/b7-6+/t15-/m1/s1
InChIKeyFHQPYTGIZBDTJR-LQYUOIDQSA-N
MW234.24 g/mol
LogP3.18
Rot. Bonds2

About 1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene

1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene (PubChem CID 10933393) has the molecular formula C10H9F3OS and a molecular weight of 234.24 g/mol. Its IUPAC name is 1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene
PubChem CID10933393
Molecular FormulaC10H9F3OS
Molecular Weight234.24 g/mol
Exact Mass234.03
IUPAC Name1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene
SMILESCc1ccc([S@](=O)/C=C/C(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-8-2-4-9(5-3-8)15(14)7-6-10(11,12)13/h2-7H,1H3/b7-6+/t15-/m1/s1
InChIKeyFHQPYTGIZBDTJR-LQYUOIDQSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Diiodomethyl p-tolyl sulfone
CID 62738
p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(methylthio)-
CID 69334
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
p-Tolyl methyl sulfone
CID 18521
alpha-(Methylsulphinyl)toluene
CID 69991
Methyl 4-methylphenylsulfoxide
CID 136743
Benzyl phenyl sulfoxide
CID 239581
1-Chloromethanesulfonyl-4-methylbenzene
CID 562845
Mecaptid
CID 168679

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene?
The IUPAC name of 1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene (CID 10933393) is 1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene.
What is the SMILES notation for 1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene?
The canonical SMILES for 1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene is Cc1ccc([S@](=O)/C=C/C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene?
The InChIKey is FHQPYTGIZBDTJR-LQYUOIDQSA-N. The full InChI is InChI=1S/C10H9F3OS/c1-8-2-4-9(5-3-8)15(14)7-6-10(11,12)13/h2-7H,1H3/b7-6+/t15-/m1/s1.
What are the key properties of 1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene?
1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene has a molecular weight of 234.24 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(R)-[(E)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene is sourced from PubChem (CID 10933393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).