1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene

C12H14F2O2S — CID 134928054

IUPAC1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene
SMILESCO/C(=C\[S@@](=O)c1ccc(C)cc1)CC(F)F
InChIInChI=1S/C12H14F2O2S/c1-9-3-5-11(6-4-9)17(15)8-10(16-2)7-12(13)14/h3-6,8,12H,7H2,1-2H3/b10-8-/t17-/m1/s1
InChIKeyCRVJEJDVWHBVIK-SECOEOQKSA-N
MW260.31 g/mol
LogP3.25
Rot. Bonds5

About 1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene

1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene (PubChem CID 134928054) has the molecular formula C12H14F2O2S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene
PubChem CID134928054
Molecular FormulaC12H14F2O2S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene
SMILESCO/C(=C\[S@@](=O)c1ccc(C)cc1)CC(F)F
InChIInChI=1S/C12H14F2O2S/c1-9-3-5-11(6-4-9)17(15)8-10(16-2)7-12(13)14/h3-6,8,12H,7H2,1-2H3/b10-8-/t17-/m1/s1
InChIKeyCRVJEJDVWHBVIK-SECOEOQKSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

P-Tolyl vinyl sulfone
CID 79665
Methyl 4-methylphenylsulfoxide
CID 136743
(p-Tolylsulphonyl)acetone
CID 79327
(R)-Methyl p-tolylsulfoxide
CID 10913262
1-Methyl-4-((S)-methylsulfinyl)benzene
CID 11170275
1,1,1-Trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
CID 60722950
3-(4-Tert-butylphenyl)sulfinyl-1,1,1-trifluoropropan-2-one
CID 76313035
1-Methyl-4-((trifluoromethyl)sulfonyl)benzene
CID 882246
p-Tolyl ethyl sulfoxide
CID 138738
(4-Methylphenyl)sulfonylmethyl trifluoromethanesulfonate
CID 308723
4-Methylphenyl trifluoromethyl sulphoxide
CID 841896
1-(Difluoromethylsulfonyl)-4-methylbenzene
CID 2308715

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene?
The IUPAC name of 1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene (CID 134928054) is 1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene.
What is the SMILES notation for 1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene?
The canonical SMILES for 1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene is CO/C(=C\[S@@](=O)c1ccc(C)cc1)CC(F)F.
What is the InChIKey of 1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene?
The InChIKey is CRVJEJDVWHBVIK-SECOEOQKSA-N. The full InChI is InChI=1S/C12H14F2O2S/c1-9-3-5-11(6-4-9)17(15)8-10(16-2)7-12(13)14/h3-6,8,12H,7H2,1-2H3/b10-8-/t17-/m1/s1.
What are the key properties of 1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene?
1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene has a molecular weight of 260.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene is sourced from PubChem (CID 134928054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).