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

C14H21NOS — CID 82889134

IUPAC9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CC(C)SCc2c(OC)ccc(C)c21
InChIInChI=1S/C14H21NOS/c1-9-5-6-13(16-4)11-8-17-10(2)7-12(15-3)14(9)11/h5-6,10,12,15H,7-8H2,1-4H3
InChIKeySLSCZGIELARSAW-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.29
Rot. Bonds2

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

9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82889134) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82889134
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CC(C)SCc2c(OC)ccc(C)c21
InChIInChI=1S/C14H21NOS/c1-9-5-6-13(16-4)11-8-17-10(2)7-12(15-3)14(9)11/h5-6,10,12,15H,7-8H2,1-4H3
InChIKeySLSCZGIELARSAW-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82889134) is 9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CNC1CC(C)SCc2c(OC)ccc(C)c21.
What is the InChIKey of 9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is SLSCZGIELARSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-9-5-6-13(16-4)11-8-17-10(2)7-12(15-3)14(9)11/h5-6,10,12,15H,7-8H2,1-4H3.
What are the key properties of 9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 251.39 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82889134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).