1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene

C13H19FO2S2 — CID 90843988

IUPAC1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene
SMILESCC(C)C(C)(C)Sc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C13H19FO2S2/c1-9(2)13(3,4)17-12-7-6-10(8-11(12)14)18(5,15)16/h6-9H,1-5H3
InChIKeyDUJXWEIOKMTWQZ-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.76
Rot. Bonds4

About 1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene

1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene (PubChem CID 90843988) has the molecular formula C13H19FO2S2 and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene
PubChem CID90843988
Molecular FormulaC13H19FO2S2
Molecular Weight290.43 g/mol
Exact Mass290.08
IUPAC Name1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene
SMILESCC(C)C(C)(C)Sc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C13H19FO2S2/c1-9(2)13(3,4)17-12-7-6-10(8-11(12)14)18(5,15)16/h6-9H,1-5H3
InChIKeyDUJXWEIOKMTWQZ-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene?
The IUPAC name of 1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene (CID 90843988) is 1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene?
The canonical SMILES for 1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene is CC(C)C(C)(C)Sc1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of 1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene?
The InChIKey is DUJXWEIOKMTWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2S2/c1-9(2)13(3,4)17-12-7-6-10(8-11(12)14)18(5,15)16/h6-9H,1-5H3.
What are the key properties of 1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene?
1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene has a molecular weight of 290.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene is sourced from PubChem (CID 90843988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).