3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol

C16H19F3O2S — CID 58917908

IUPAC3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol
SMILESCCCOC(CCO)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C16H19F3O2S/c1-3-8-21-13(6-7-20)15-10(2)12-5-4-11(16(17,18)19)9-14(12)22-15/h4-5,9,13,20H,3,6-8H2,1-2H3
InChIKeyVBAQHZJVPQMDKL-UHFFFAOYSA-N
MW332.39 g/mol
LogP5.08
Rot. Bonds6

About 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol

3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol (PubChem CID 58917908) has the molecular formula C16H19F3O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol.

Molecular Properties

Compound Name3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol
PubChem CID58917908
Molecular FormulaC16H19F3O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Name3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol
SMILESCCCOC(CCO)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C16H19F3O2S/c1-3-8-21-13(6-7-20)15-10(2)12-5-4-11(16(17,18)19)9-14(12)22-15/h4-5,9,13,20H,3,6-8H2,1-2H3
InChIKeyVBAQHZJVPQMDKL-UHFFFAOYSA-N
XLogP5.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol?
The IUPAC name of 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol (CID 58917908) is 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol.
What is the SMILES notation for 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol?
The canonical SMILES for 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol is CCCOC(CCO)c1sc2cc(C(F)(F)F)ccc2c1C.
What is the InChIKey of 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol?
The InChIKey is VBAQHZJVPQMDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2S/c1-3-8-21-13(6-7-20)15-10(2)12-5-4-11(16(17,18)19)9-14(12)22-15/h4-5,9,13,20H,3,6-8H2,1-2H3.
What are the key properties of 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol?
3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol has a molecular weight of 332.39 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-propoxypropan-1-ol is sourced from PubChem (CID 58917908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).