2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol

C12H17FO3S2 — CID 117472304

IUPAC2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol
SMILESCSc1c(F)cc(C(C)(C)CO)cc1S(C)(=O)=O
InChIInChI=1S/C12H17FO3S2/c1-12(2,7-14)8-5-9(13)11(17-3)10(6-8)18(4,15)16/h5-6,14H,7H2,1-4H3
InChIKeyWWTAZHYXQUYATJ-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.22
Rot. Bonds4

About 2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol

2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol (PubChem CID 117472304) has the molecular formula C12H17FO3S2 and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol
PubChem CID117472304
Molecular FormulaC12H17FO3S2
Molecular Weight292.40 g/mol
Exact Mass292.06
IUPAC Name2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol
SMILESCSc1c(F)cc(C(C)(C)CO)cc1S(C)(=O)=O
InChIInChI=1S/C12H17FO3S2/c1-12(2,7-14)8-5-9(13)11(17-3)10(6-8)18(4,15)16/h5-6,14H,7H2,1-4H3
InChIKeyWWTAZHYXQUYATJ-UHFFFAOYSA-N
XLogP2.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol?
The IUPAC name of 2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol (CID 117472304) is 2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol is CSc1c(F)cc(C(C)(C)CO)cc1S(C)(=O)=O.
What is the InChIKey of 2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol?
The InChIKey is WWTAZHYXQUYATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3S2/c1-12(2,7-14)8-5-9(13)11(17-3)10(6-8)18(4,15)16/h5-6,14H,7H2,1-4H3.
What are the key properties of 2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol?
2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol has a molecular weight of 292.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol is sourced from PubChem (CID 117472304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).