(5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C11H12BrFOS — CID 82887321

IUPAC(5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCC1C[C@@H](O)c2c(Br)ccc(F)c2CS1
InChIInChI=1S/C11H12BrFOS/c1-6-4-10(14)11-7(5-15-6)9(13)3-2-8(11)12/h2-3,6,10,14H,4-5H2,1H3/t6?,10-/m1/s1
InChIKeyXNHUGPSGCWZSKU-PHUNFMHTSA-N
MW291.19 g/mol
LogP3.65
Rot. Bonds

About (5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

(5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82887321) has the molecular formula C11H12BrFOS and a molecular weight of 291.19 g/mol. Its IUPAC name is (5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name(5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82887321
Molecular FormulaC11H12BrFOS
Molecular Weight291.19 g/mol
Exact Mass289.98
IUPAC Name(5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCC1C[C@@H](O)c2c(Br)ccc(F)c2CS1
InChIInChI=1S/C11H12BrFOS/c1-6-4-10(14)11-7(5-15-6)9(13)3-2-8(11)12/h2-3,6,10,14H,4-5H2,1H3/t6?,10-/m1/s1
InChIKeyXNHUGPSGCWZSKU-PHUNFMHTSA-N
XLogP3.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol with MolForge

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Launch Full Analysis

Related Compounds

(5S)-6-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 103052048
(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 105376420
9-bromo-6-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82885595
(5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82887754
6,9-difluoro-N,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889822
5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol
CID 82886978
(5S)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 104980230
6-bromo-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82886014
8-bromo-5-fluoro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
CID 105356548
6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885990
9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885989
6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888350

Frequently Asked Questions

What is the IUPAC name of (5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of (5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82887321) is (5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for (5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for (5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is CC1C[C@@H](O)c2c(Br)ccc(F)c2CS1.
What is the InChIKey of (5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is XNHUGPSGCWZSKU-PHUNFMHTSA-N. The full InChI is InChI=1S/C11H12BrFOS/c1-6-4-10(14)11-7(5-15-6)9(13)3-2-8(11)12/h2-3,6,10,14H,4-5H2,1H3/t6?,10-/m1/s1.
What are the key properties of (5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
(5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 291.19 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-bromo-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82887321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).