6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C11H12F2OS — CID 82888742

IUPAC6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCC1CSCc2c(F)ccc(F)c2C1O
InChIInChI=1S/C11H12F2OS/c1-6-4-15-5-7-8(12)2-3-9(13)10(7)11(6)14/h2-3,6,11,14H,4-5H2,1H3
InChIKeyGHGAAGUHXDTPMW-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.88
Rot. Bonds

About 6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82888742) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82888742
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCC1CSCc2c(F)ccc(F)c2C1O
InChIInChI=1S/C11H12F2OS/c1-6-4-15-5-7-8(12)2-3-9(13)10(7)11(6)14/h2-3,6,11,14H,4-5H2,1H3
InChIKeyGHGAAGUHXDTPMW-UHFFFAOYSA-N
XLogP2.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of 6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82888742) is 6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for 6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for 6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is CC1CSCc2c(F)ccc(F)c2C1O.
What is the InChIKey of 6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is GHGAAGUHXDTPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-6-4-15-5-7-8(12)2-3-9(13)10(7)11(6)14/h2-3,6,11,14H,4-5H2,1H3.
What are the key properties of 6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 230.28 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-difluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82888742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).