(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C12H15FOS — CID 105376420

IUPAC(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCc1ccc(F)c2c1CSC(C)C[C@@H]2O
InChIInChI=1S/C12H15FOS/c1-7-3-4-10(13)12-9(7)6-15-8(2)5-11(12)14/h3-4,8,11,14H,5-6H2,1-2H3/t8?,11-/m0/s1
InChIKeyOJNFMQODJLXHDL-LYNSQETBSA-N
MW226.32 g/mol
LogP3.19
Rot. Bonds

About (5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 105376420) has the molecular formula C12H15FOS and a molecular weight of 226.32 g/mol. Its IUPAC name is (5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID105376420
Molecular FormulaC12H15FOS
Molecular Weight226.32 g/mol
Exact Mass226.08
IUPAC Name(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCc1ccc(F)c2c1CSC(C)C[C@@H]2O
InChIInChI=1S/C12H15FOS/c1-7-3-4-10(13)12-9(7)6-15-8(2)5-11(12)14/h3-4,8,11,14H,5-6H2,1-2H3/t8?,11-/m0/s1
InChIKeyOJNFMQODJLXHDL-LYNSQETBSA-N
XLogP3.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of (5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 105376420) is (5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for (5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for (5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is Cc1ccc(F)c2c1CSC(C)C[C@@H]2O.
What is the InChIKey of (5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is OJNFMQODJLXHDL-LYNSQETBSA-N. The full InChI is InChI=1S/C12H15FOS/c1-7-3-4-10(13)12-9(7)6-15-8(2)5-11(12)14/h3-4,8,11,14H,5-6H2,1-2H3/t8?,11-/m0/s1.
What are the key properties of (5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 226.32 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 105376420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).