9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C12H17NOS — CID 82888183

IUPAC9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCOc1ccc(C)c2c1CSCCC2N
InChIInChI=1S/C12H17NOS/c1-8-3-4-11(14-2)9-7-15-6-5-10(13)12(8)9/h3-4,10H,5-7,13H2,1-2H3
InChIKeyCETBYVCJZMQZFB-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.64
Rot. Bonds1

About 9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82888183) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82888183
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCOc1ccc(C)c2c1CSCCC2N
InChIInChI=1S/C12H17NOS/c1-8-3-4-11(14-2)9-7-15-6-5-10(13)12(8)9/h3-4,10H,5-7,13H2,1-2H3
InChIKeyCETBYVCJZMQZFB-UHFFFAOYSA-N
XLogP2.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82888183) is 9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is COc1ccc(C)c2c1CSCCC2N.
What is the InChIKey of 9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is CETBYVCJZMQZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8-3-4-11(14-2)9-7-15-6-5-10(13)12(8)9/h3-4,10H,5-7,13H2,1-2H3.
What are the key properties of 9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 223.34 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82888183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).