1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene

C11H12F2OS — CID 10513646

IUPAC1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene
SMILESCc1ccc([S@](=O)/C=C/C(C)(F)F)cc1
InChIInChI=1S/C11H12F2OS/c1-9-3-5-10(6-4-9)15(14)8-7-11(2,12)13/h3-8H,1-2H3/b8-7+/t15-/m1/s1
InChIKeyGQYJFKUUMKPHBO-MVGZEHJDSA-N
MW230.28 g/mol
LogP3.27
Rot. Bonds3

About 1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene

1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene (PubChem CID 10513646) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene
PubChem CID10513646
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene
SMILESCc1ccc([S@](=O)/C=C/C(C)(F)F)cc1
InChIInChI=1S/C11H12F2OS/c1-9-3-5-10(6-4-9)15(14)8-7-11(2,12)13/h3-8H,1-2H3/b8-7+/t15-/m1/s1
InChIKeyGQYJFKUUMKPHBO-MVGZEHJDSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 53.27
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-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene?
The IUPAC name of 1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene (CID 10513646) is 1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene.
What is the SMILES notation for 1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene?
The canonical SMILES for 1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene is Cc1ccc([S@](=O)/C=C/C(C)(F)F)cc1.
What is the InChIKey of 1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene?
The InChIKey is GQYJFKUUMKPHBO-MVGZEHJDSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-9-3-5-10(6-4-9)15(14)8-7-11(2,12)13/h3-8H,1-2H3/b8-7+/t15-/m1/s1.
What are the key properties of 1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene?
1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene has a molecular weight of 230.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[(E)-3,3-difluorobut-1-enyl]sulfinyl]-4-methylbenzene is sourced from PubChem (CID 10513646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).