6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one

C11H20N2OS — CID 115100533

IUPAC6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one
SMILESCC1(C)CNCCN(C2CCCS2)C1=O
InChIInChI=1S/C11H20N2OS/c1-11(2)8-12-5-6-13(10(11)14)9-4-3-7-15-9/h9,12H,3-8H2,1-2H3
InChIKeyIUDJQLFTNKECLJ-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.30
Rot. Bonds1

About 6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one

6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one (PubChem CID 115100533) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one
PubChem CID115100533
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one
SMILESCC1(C)CNCCN(C2CCCS2)C1=O
InChIInChI=1S/C11H20N2OS/c1-11(2)8-12-5-6-13(10(11)14)9-4-3-7-15-9/h9,12H,3-8H2,1-2H3
InChIKeyIUDJQLFTNKECLJ-UHFFFAOYSA-N
XLogP1.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one (CID 115100533) is 6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one is CC1(C)CNCCN(C2CCCS2)C1=O.
What is the InChIKey of 6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one?
The InChIKey is IUDJQLFTNKECLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-11(2)8-12-5-6-13(10(11)14)9-4-3-7-15-9/h9,12H,3-8H2,1-2H3.
What are the key properties of 6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one?
6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one has a molecular weight of 228.36 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 115100533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).