3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one

C10H18N2OS — CID 115101990

IUPAC3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one
SMILESCC1NCCCN(C2CCSC2)C1=O
InChIInChI=1S/C10H18N2OS/c1-8-10(13)12(5-2-4-11-8)9-3-6-14-7-9/h8-9,11H,2-7H2,1H3
InChIKeyJXVWVIYSNLJCEV-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.70
Rot. Bonds1

About 3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one

3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one (PubChem CID 115101990) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one
PubChem CID115101990
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one
SMILESCC1NCCCN(C2CCSC2)C1=O
InChIInChI=1S/C10H18N2OS/c1-8-10(13)12(5-2-4-11-8)9-3-6-14-7-9/h8-9,11H,2-7H2,1H3
InChIKeyJXVWVIYSNLJCEV-UHFFFAOYSA-N
XLogP0.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(thian-4-yl)piperazin-2-one
CID 115101891
1-cyclobutyl-3-methylpiperazin-2-one
CID 115101959
3-methyl-1-(thiolan-2-yl)piperazin-2-one
CID 115101918
3-methyl-2-(thiolan-3-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103065099
1,3-dimethyl-1,4-diazepan-2-one;ethane
CID 143004866
3-(2-methylpropyl)-1-(thiolan-3-yl)-1,4-diazepane-2,5-dione
CID 103065096
1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
CID 115101910
3,3-dimethyl-1-(thiolan-3-yl)piperazine-2,5-dione
CID 103065085
3-amino-1-(thiolan-3-yl)azetidin-2-one
CID 103065563
3-methyl-1-(oxolan-2-yl)piperazin-2-one
CID 115101916
3-propyl-1-(thiolan-3-yl)piperazine-2,5-dione
CID 103065086
3-methyl-1-(thiolan-3-yl)piperazine
CID 65417235

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one?
The IUPAC name of 3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one (CID 115101990) is 3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one?
The canonical SMILES for 3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one is CC1NCCCN(C2CCSC2)C1=O.
What is the InChIKey of 3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one?
The InChIKey is JXVWVIYSNLJCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-8-10(13)12(5-2-4-11-8)9-3-6-14-7-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one?
3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one has a molecular weight of 214.33 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 115101990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).