(5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C13H19NS — CID 82890079

IUPAC(5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCc1ccc(C)c2c1CSC(C)C[C@H]2N
InChIInChI=1S/C13H19NS/c1-8-4-5-9(2)13-11(8)7-15-10(3)6-12(13)14/h4-5,10,12H,6-7,14H2,1-3H3/t10?,12-/m1/s1
InChIKeyVQOYAFGNRMTYLH-TVKKRMFBSA-N
MW221.37 g/mol
LogP3.33
Rot. Bonds

About (5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

(5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82890079) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is (5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name(5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82890079
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name(5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCc1ccc(C)c2c1CSC(C)C[C@H]2N
InChIInChI=1S/C13H19NS/c1-8-4-5-9(2)13-11(8)7-15-10(3)6-12(13)14/h4-5,10,12H,6-7,14H2,1-3H3/t10?,12-/m1/s1
InChIKeyVQOYAFGNRMTYLH-TVKKRMFBSA-N
XLogP3.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of (5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82890079) is (5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for (5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for (5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is Cc1ccc(C)c2c1CSC(C)C[C@H]2N.
What is the InChIKey of (5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is VQOYAFGNRMTYLH-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H19NS/c1-8-4-5-9(2)13-11(8)7-15-10(3)6-12(13)14/h4-5,10,12H,6-7,14H2,1-3H3/t10?,12-/m1/s1.
What are the key properties of (5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
(5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 221.37 g/mol, XLogP of 3.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,6,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82890079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).