(5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine

C9H16N2S — CID 15463451

IUPAC(5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine
SMILESNC1=N[C@H]2CCCC[C@@H]2SCC1
InChIInChI=1S/C9H16N2S/c10-9-5-6-12-8-4-2-1-3-7(8)11-9/h7-8H,1-6H2,(H2,10,11)/t7-,8-/m0/s1
InChIKeyPDIIFROUHOLVSV-YUMQZZPRSA-N
MW184.31 g/mol
LogP1.79
Rot. Bonds

About (5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine

(5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine (PubChem CID 15463451) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is (5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine.

Molecular Properties

Compound Name(5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine
PubChem CID15463451
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name(5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine
SMILESNC1=N[C@H]2CCCC[C@@H]2SCC1
InChIInChI=1S/C9H16N2S/c10-9-5-6-12-8-4-2-1-3-7(8)11-9/h7-8H,1-6H2,(H2,10,11)/t7-,8-/m0/s1
InChIKeyPDIIFROUHOLVSV-YUMQZZPRSA-N
XLogP1.79
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine?
The IUPAC name of (5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine (CID 15463451) is (5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine.
What is the SMILES notation for (5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine?
The canonical SMILES for (5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine is NC1=N[C@H]2CCCC[C@@H]2SCC1.
What is the InChIKey of (5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine?
The InChIKey is PDIIFROUHOLVSV-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16N2S/c10-9-5-6-12-8-4-2-1-3-7(8)11-9/h7-8H,1-6H2,(H2,10,11)/t7-,8-/m0/s1.
What are the key properties of (5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine?
(5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine has a molecular weight of 184.31 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-2,3,5a,6,7,8,9,9a-octahydro-1,5-benzothiazepin-4-amine is sourced from PubChem (CID 15463451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).