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

C12H15BrO2S — CID 82887754

IUPAC(5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCOc1ccc(Br)c2c1[C@H](O)CC(C)SC2
InChIInChI=1S/C12H15BrO2S/c1-7-5-10(14)12-8(6-16-7)9(13)3-4-11(12)15-2/h3-4,7,10,14H,5-6H2,1-2H3/t7?,10-/m1/s1
InChIKeyIKWBTCNJOKSGKR-OMNKOJBGSA-N
MW303.22 g/mol
LogP3.52
Rot. Bonds1

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

(5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82887754) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is (5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name(5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82887754
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name(5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCOc1ccc(Br)c2c1[C@H](O)CC(C)SC2
InChIInChI=1S/C12H15BrO2S/c1-7-5-10(14)12-8(6-16-7)9(13)3-4-11(12)15-2/h3-4,7,10,14H,5-6H2,1-2H3/t7?,10-/m1/s1
InChIKeyIKWBTCNJOKSGKR-OMNKOJBGSA-N
XLogP3.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of (5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82887754) is (5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for (5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for (5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is COc1ccc(Br)c2c1[C@H](O)CC(C)SC2.
What is the InChIKey of (5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is IKWBTCNJOKSGKR-OMNKOJBGSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-7-5-10(14)12-8(6-16-7)9(13)3-4-11(12)15-2/h3-4,7,10,14H,5-6H2,1-2H3/t7?,10-/m1/s1.
What are the key properties of (5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
(5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 303.22 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82887754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).