(1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

C12H20N2OS2 — CID 50949751

IUPAC(1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C1CSCCSC1
InChIInChI=1S/C12H20N2OS2/c15-12-5-9-1-2-10(6-13-12)14(9)11-7-16-3-4-17-8-11/h9-11H,1-8H2,(H,13,15)/t9-,10+/m1/s1
InChIKeyYXDRQLOECPQIEB-ZJUUUORDSA-N
MW272.44 g/mol
LogP1.19
Rot. Bonds1

About (1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 50949751) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is (1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID50949751
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC Name(1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C1CSCCSC1
InChIInChI=1S/C12H20N2OS2/c15-12-5-9-1-2-10(6-13-12)14(9)11-7-16-3-4-17-8-11/h9-11H,1-8H2,(H,13,15)/t9-,10+/m1/s1
InChIKeyYXDRQLOECPQIEB-ZJUUUORDSA-N
XLogP1.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 50949751) is (1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@H]2CC[C@@H](CN1)N2C1CSCCSC1.
What is the InChIKey of (1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is YXDRQLOECPQIEB-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20N2OS2/c15-12-5-9-1-2-10(6-13-12)14(9)11-7-16-3-4-17-8-11/h9-11H,1-8H2,(H,13,15)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 272.44 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 50949751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).