1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one

C18H21F6NO2S — CID 58857259

IUPAC1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one
SMILESCC[C@H]1CN(C(=O)CC(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C18H21F6NO2S/c1-4-12-9-25(15(26)7-10(2)3)13-6-5-11(8-14(13)28-12)16(27,17(19,20)21)18(22,23)24/h5-6,8,10,12,27H,4,7,9H2,1-3H3/t12-/m0/s1
InChIKeyNFAQOBGVZYWKHN-LBPRGKRZSA-N
MW429.43 g/mol
LogP5.26
Rot. Bonds4

About 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one

1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one (PubChem CID 58857259) has the molecular formula C18H21F6NO2S and a molecular weight of 429.43 g/mol. Its IUPAC name is 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one
PubChem CID58857259
Molecular FormulaC18H21F6NO2S
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Name1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one
SMILESCC[C@H]1CN(C(=O)CC(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C18H21F6NO2S/c1-4-12-9-25(15(26)7-10(2)3)13-6-5-11(8-14(13)28-12)16(27,17(19,20)21)18(22,23)24/h5-6,8,10,12,27H,4,7,9H2,1-3H3/t12-/m0/s1
InChIKeyNFAQOBGVZYWKHN-LBPRGKRZSA-N
XLogP5.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one (CID 58857259) is 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one is CC[C@H]1CN(C(=O)CC(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1.
What is the InChIKey of 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one?
The InChIKey is NFAQOBGVZYWKHN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21F6NO2S/c1-4-12-9-25(15(26)7-10(2)3)13-6-5-11(8-14(13)28-12)16(27,17(19,20)21)18(22,23)24/h5-6,8,10,12,27H,4,7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one?
1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one has a molecular weight of 429.43 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 58857259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).