8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol

C11H13NO3S — CID 88664456

IUPAC8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol
SMILESCc1ccc2c(c1O)CCNCC2=S(=O)=O
InChIInChI=1S/C11H13NO3S/c1-7-2-3-8-9(11(7)13)4-5-12-6-10(8)16(14)15/h2-3,12-13H,4-6H2,1H3
InChIKeyJRFWOGLHLQEFQU-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.25
Rot. Bonds

About 8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol

8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol (PubChem CID 88664456) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol.

Molecular Properties

Compound Name8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol
PubChem CID88664456
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol
SMILESCc1ccc2c(c1O)CCNCC2=S(=O)=O
InChIInChI=1S/C11H13NO3S/c1-7-2-3-8-9(11(7)13)4-5-12-6-10(8)16(14)15/h2-3,12-13H,4-6H2,1H3
InChIKeyJRFWOGLHLQEFQU-UHFFFAOYSA-N
XLogP0.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol?
The IUPAC name of 8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol (CID 88664456) is 8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol.
What is the SMILES notation for 8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol?
The canonical SMILES for 8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol is Cc1ccc2c(c1O)CCNCC2=S(=O)=O.
What is the InChIKey of 8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol?
The InChIKey is JRFWOGLHLQEFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7-2-3-8-9(11(7)13)4-5-12-6-10(8)16(14)15/h2-3,12-13H,4-6H2,1H3.
What are the key properties of 8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol?
8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol has a molecular weight of 239.30 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-sulfonyl-1,2,3,4-tetrahydro-3-benzazepin-9-ol is sourced from PubChem (CID 88664456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).