1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol

C13H15F3O3S — CID 117200579

IUPAC1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CC1Cc2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C13H15F3O3S/c1-12(2,17)7-10-6-8-5-9(13(14,15)16)3-4-11(8)20(10,18)19/h3-5,10,17H,6-7H2,1-2H3
InChIKeyCDVUUUDRPMEESQ-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.56
Rot. Bonds2

About 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol

1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol (PubChem CID 117200579) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol
PubChem CID117200579
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CC1Cc2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C13H15F3O3S/c1-12(2,17)7-10-6-8-5-9(13(14,15)16)3-4-11(8)20(10,18)19/h3-5,10,17H,6-7H2,1-2H3
InChIKeyCDVUUUDRPMEESQ-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol with MolForge

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Related Compounds

2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
CID 117200585
3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
CID 117200589
2-methyl-1-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
CID 117200556
1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
CID 117200583
4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
CID 135138160
1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine
CID 117202676
2-[1-methyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propan-2-ol
CID 117200631
tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
CID 56675196
2-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-ol
CID 117121915
1-amino-2-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62774941
3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963963
2-propan-2-yl-5-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 162490775

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol (CID 117200579) is 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol is CC(C)(O)CC1Cc2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol?
The InChIKey is CDVUUUDRPMEESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-12(2,17)7-10-6-8-5-9(13(14,15)16)3-4-11(8)20(10,18)19/h3-5,10,17H,6-7H2,1-2H3.
What are the key properties of 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol?
1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol has a molecular weight of 308.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 117200579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).