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

C12H17NOS — CID 82887329

IUPAC7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCOc1ccc2c(c1)C(N)CC(C)SC2
InChIInChI=1S/C12H17NOS/c1-8-5-12(13)11-6-10(14-2)4-3-9(11)7-15-8/h3-4,6,8,12H,5,7,13H2,1-2H3
InChIKeyYHYNRQKXQOQLJJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.72
Rot. Bonds1

About 7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82887329) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82887329
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCOc1ccc2c(c1)C(N)CC(C)SC2
InChIInChI=1S/C12H17NOS/c1-8-5-12(13)11-6-10(14-2)4-3-9(11)7-15-8/h3-4,6,8,12H,5,7,13H2,1-2H3
InChIKeyYHYNRQKXQOQLJJ-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82887329) is 7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is COc1ccc2c(c1)C(N)CC(C)SC2.
What is the InChIKey of 7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is YHYNRQKXQOQLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8-5-12(13)11-6-10(14-2)4-3-9(11)7-15-8/h3-4,6,8,12H,5,7,13H2,1-2H3.
What are the key properties of 7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 223.34 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82887329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).