3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C15H17F3O3S — CID 171963963

IUPAC3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCc1ccc(C(F)(F)F)cc1C1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H17F3O3S/c1-9-2-3-10(15(16,17)18)6-13(9)14(19)7-11-4-5-12(8-14)22(11,20)21/h2-3,6,11-12,19H,4-5,7-8H2,1H3
InChIKeyDSPPBOBDEKRUAV-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.94
Rot. Bonds1

About 3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171963963) has the molecular formula C15H17F3O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is 3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171963963
Molecular FormulaC15H17F3O3S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Name3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCc1ccc(C(F)(F)F)cc1C1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H17F3O3S/c1-9-2-3-10(15(16,17)18)6-13(9)14(19)7-11-4-5-12(8-14)22(11,20)21/h2-3,6,11-12,19H,4-5,7-8H2,1H3
InChIKeyDSPPBOBDEKRUAV-UHFFFAOYSA-N
XLogP2.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171963963) is 3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is Cc1ccc(C(F)(F)F)cc1C1(O)CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is DSPPBOBDEKRUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3S/c1-9-2-3-10(15(16,17)18)6-13(9)14(19)7-11-4-5-12(8-14)22(11,20)21/h2-3,6,11-12,19H,4-5,7-8H2,1H3.
What are the key properties of 3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 334.36 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171963963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).