1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol

C10H11F3O3S2 — CID 165397696

IUPAC1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol
SMILESCSC(O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3O3S2/c1-17-9(14)6-18(15,16)8-4-2-7(3-5-8)10(11,12)13/h2-5,9,14H,6H2,1H3
InChIKeyCVKRVMSBUKUPCY-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.16
Rot. Bonds4

About 1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol

1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol (PubChem CID 165397696) has the molecular formula C10H11F3O3S2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol.

Molecular Properties

Compound Name1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol
PubChem CID165397696
Molecular FormulaC10H11F3O3S2
Molecular Weight300.32 g/mol
Exact Mass300.01
IUPAC Name1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol
SMILESCSC(O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3O3S2/c1-17-9(14)6-18(15,16)8-4-2-7(3-5-8)10(11,12)13/h2-5,9,14H,6H2,1H3
InChIKeyCVKRVMSBUKUPCY-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 106585563
3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584879
1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 106585567
4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584831
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]benzene
CID 138971767
2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 53381751
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90581968
2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 58198696
1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol
CID 79022605
1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
CID 154349381

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol?
The IUPAC name of 1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol (CID 165397696) is 1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol.
What is the SMILES notation for 1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol?
The canonical SMILES for 1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol is CSC(O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol?
The InChIKey is CVKRVMSBUKUPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S2/c1-17-9(14)6-18(15,16)8-4-2-7(3-5-8)10(11,12)13/h2-5,9,14H,6H2,1H3.
What are the key properties of 1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol?
1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol has a molecular weight of 300.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol is sourced from PubChem (CID 165397696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).