3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol

C19H19F3OS — CID 163679253

IUPAC3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol
SMILESOCCCC1CCc2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H19F3OS/c20-19(21,22)15-9-10-18-16(12-15)13(5-3-11-23)7-8-14-4-1-2-6-17(14)24-18/h1-2,4,6,9-10,12-13,23H,3,5,7-8,11H2
InChIKeyJJKSHGQOFCVTMT-UHFFFAOYSA-N
MW352.42 g/mol
LogP5.66
Rot. Bonds3

About 3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol

3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol (PubChem CID 163679253) has the molecular formula C19H19F3OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol
PubChem CID163679253
Molecular FormulaC19H19F3OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol
SMILESOCCCC1CCc2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H19F3OS/c20-19(21,22)15-9-10-18-16(12-15)13(5-3-11-23)7-8-14-4-1-2-6-17(14)24-18/h1-2,4,6,9-10,12-13,23H,3,5,7-8,11H2
InChIKeyJJKSHGQOFCVTMT-UHFFFAOYSA-N
XLogP5.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.42
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol?
The IUPAC name of 3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol (CID 163679253) is 3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol.
What is the SMILES notation for 3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol?
The canonical SMILES for 3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol is OCCCC1CCc2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol?
The InChIKey is JJKSHGQOFCVTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3OS/c20-19(21,22)15-9-10-18-16(12-15)13(5-3-11-23)7-8-14-4-1-2-6-17(14)24-18/h1-2,4,6,9-10,12-13,23H,3,5,7-8,11H2.
What are the key properties of 3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol?
3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol has a molecular weight of 352.42 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl]propan-1-ol is sourced from PubChem (CID 163679253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).