2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C13H13F6NOS — CID 87548153

IUPAC2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1CNc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C13H13F6NOS/c1-2-8-6-20-9-4-3-7(5-10(9)22-8)11(21,12(14,15)16)13(17,18)19/h3-5,8,20-21H,2,6H2,1H3
InChIKeyDUVYCVJTLQFBDH-UHFFFAOYSA-N
MW345.31 g/mol
LogP4.30
Rot. Bonds2

About 2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 87548153) has the molecular formula C13H13F6NOS and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID87548153
Molecular FormulaC13H13F6NOS
Molecular Weight345.31 g/mol
Exact Mass345.06
IUPAC Name2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC1CNc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C13H13F6NOS/c1-2-8-6-20-9-4-3-7(5-10(9)22-8)11(21,12(14,15)16)13(17,18)19/h3-5,8,20-21H,2,6H2,1H3
InChIKeyDUVYCVJTLQFBDH-UHFFFAOYSA-N
XLogP4.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 87548153) is 2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC1CNc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1.
What is the InChIKey of 2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is DUVYCVJTLQFBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NOS/c1-2-8-6-20-9-4-3-7(5-10(9)22-8)11(21,12(14,15)16)13(17,18)19/h3-5,8,20-21H,2,6H2,1H3.
What are the key properties of 2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 345.31 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 87548153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).