1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene

C13H19FO3S2 — CID 134876134

IUPAC1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene
SMILESCCOCC(SC)C(F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19FO3S2/c1-4-17-9-12(18-3)13(14)19(15,16)11-7-5-10(2)6-8-11/h5-8,12-13H,4,9H2,1-3H3
InChIKeyITKJZRWMSKWALA-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.83
Rot. Bonds7

About 1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene

1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene (PubChem CID 134876134) has the molecular formula C13H19FO3S2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene
PubChem CID134876134
Molecular FormulaC13H19FO3S2
Molecular Weight306.42 g/mol
Exact Mass306.08
IUPAC Name1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene
SMILESCCOCC(SC)C(F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19FO3S2/c1-4-17-9-12(18-3)13(14)19(15,16)11-7-5-10(2)6-8-11/h5-8,12-13H,4,9H2,1-3H3
InChIKeyITKJZRWMSKWALA-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
2-fluoro-2-(4-methylphenyl)sulfonylethanol
CID 115030535
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
1-(4-methylphenyl)sulfonyl-1-methylsulfanyltridecan-2-one
CID 12957087
1-methyl-4-[(1R,2S)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
CID 101018496
1-methyl-4-[(1R,2R)-2-methyl-1-methylsulfanylhexyl]sulfonylbenzene
CID 10590369
1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene
CID 101142852
1-methyl-4-[(3E,6E)-1-methylsulfanylnona-3,6-dienyl]sulfonylbenzene
CID 21353108
4-methyl-N-[2-methyl-1-(4-methylphenyl)sulfonylbutyl]benzenesulfonamide
CID 71762025
ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate
CID 23047739

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene?
The IUPAC name of 1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene (CID 134876134) is 1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene?
The canonical SMILES for 1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene is CCOCC(SC)C(F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene?
The InChIKey is ITKJZRWMSKWALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO3S2/c1-4-17-9-12(18-3)13(14)19(15,16)11-7-5-10(2)6-8-11/h5-8,12-13H,4,9H2,1-3H3.
What are the key properties of 1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene?
1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene has a molecular weight of 306.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene is sourced from PubChem (CID 134876134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).