6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol

C16H18F4O3S — CID 138667756

IUPAC6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol
SMILESOC1CCC(F)(F)Sc2ccc(OC3CCOCC3)c(C(F)F)c21
InChIInChI=1S/C16H18F4O3S/c17-15(18)14-11(23-9-4-7-22-8-5-9)1-2-12-13(14)10(21)3-6-16(19,20)24-12/h1-2,9-10,15,21H,3-8H2
InChIKeyCJMVJWZQNXYPQC-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.69
Rot. Bonds3

About 6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol

6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol (PubChem CID 138667756) has the molecular formula C16H18F4O3S and a molecular weight of 366.38 g/mol. Its IUPAC name is 6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol.

Molecular Properties

Compound Name6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol
PubChem CID138667756
Molecular FormulaC16H18F4O3S
Molecular Weight366.38 g/mol
Exact Mass366.09
IUPAC Name6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol
SMILESOC1CCC(F)(F)Sc2ccc(OC3CCOCC3)c(C(F)F)c21
InChIInChI=1S/C16H18F4O3S/c17-15(18)14-11(23-9-4-7-22-8-5-9)1-2-12-13(14)10(21)3-6-16(19,20)24-12/h1-2,9-10,15,21H,3-8H2
InChIKeyCJMVJWZQNXYPQC-UHFFFAOYSA-N
XLogP4.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol?
The IUPAC name of 6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol (CID 138667756) is 6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol.
What is the SMILES notation for 6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol?
The canonical SMILES for 6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol is OC1CCC(F)(F)Sc2ccc(OC3CCOCC3)c(C(F)F)c21.
What is the InChIKey of 6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol?
The InChIKey is CJMVJWZQNXYPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4O3S/c17-15(18)14-11(23-9-4-7-22-8-5-9)1-2-12-13(14)10(21)3-6-16(19,20)24-12/h1-2,9-10,15,21H,3-8H2.
What are the key properties of 6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol?
6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol has a molecular weight of 366.38 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2,2-difluoro-7-(oxan-4-yloxy)-4,5-dihydro-3H-1-benzothiepin-5-ol is sourced from PubChem (CID 138667756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).