1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one

C12H24N2OS — CID 131980954

IUPAC1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one
SMILESCCN1CC(C(C)C)C(SC)NCCC1=O
InChIInChI=1S/C12H24N2OS/c1-5-14-8-10(9(2)3)12(16-4)13-7-6-11(14)15/h9-10,12-13H,5-8H2,1-4H3
InChIKeyFSANUXZMFVBPSJ-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.79
Rot. Bonds3

About 1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one

1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one (PubChem CID 131980954) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one.

Molecular Properties

Compound Name1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one
PubChem CID131980954
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one
SMILESCCN1CC(C(C)C)C(SC)NCCC1=O
InChIInChI=1S/C12H24N2OS/c1-5-14-8-10(9(2)3)12(16-4)13-7-6-11(14)15/h9-10,12-13H,5-8H2,1-4H3
InChIKeyFSANUXZMFVBPSJ-UHFFFAOYSA-N
XLogP1.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(5R)-1-ethyl-5-methoxypiperidin-2-one
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1-ethyl-6-methyl-5-propan-2-ylpiperidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one?
The IUPAC name of 1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one (CID 131980954) is 1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one.
What is the SMILES notation for 1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one?
The canonical SMILES for 1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one is CCN1CC(C(C)C)C(SC)NCCC1=O.
What is the InChIKey of 1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one?
The InChIKey is FSANUXZMFVBPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-5-14-8-10(9(2)3)12(16-4)13-7-6-11(14)15/h9-10,12-13H,5-8H2,1-4H3.
What are the key properties of 1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one?
1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one has a molecular weight of 244.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methylsulfanyl-7-propan-2-yl-1,5-diazocan-2-one is sourced from PubChem (CID 131980954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).