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

C9H16N2OS — CID 115101837

IUPAC1-(thiolan-2-yl)-1,4-diazepan-2-one
SMILESO=C1CNCCCN1C1CCCS1
InChIInChI=1S/C9H16N2OS/c12-8-7-10-4-2-5-11(8)9-3-1-6-13-9/h9-10H,1-7H2
InChIKeyAWMBTRQNYFTPGP-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.66
Rot. Bonds1

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

1-(thiolan-2-yl)-1,4-diazepan-2-one (PubChem CID 115101837) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-(thiolan-2-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(thiolan-2-yl)-1,4-diazepan-2-one
PubChem CID115101837
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name1-(thiolan-2-yl)-1,4-diazepan-2-one
SMILESO=C1CNCCCN1C1CCCS1
InChIInChI=1S/C9H16N2OS/c12-8-7-10-4-2-5-11(8)9-3-1-6-13-9/h9-10H,1-7H2
InChIKeyAWMBTRQNYFTPGP-UHFFFAOYSA-N
XLogP0.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperidin-4-yl-1,4-diazepan-2-one
CID 89310976
6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one
CID 115100533
3-methyl-1-(thiolan-2-yl)piperazin-2-one
CID 115101918
1-(1-methylpiperidin-2-yl)-1,4-diazepan-2-one
CID 115101846
1-cyclohexylpiperazin-2-one;hydrate
CID 86812142
(8aS)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one
CID 18638938
1-(2-methylcyclohexyl)piperazin-2-one
CID 64566824
1-(azetidin-3-yl)piperazin-2-one
CID 163241212
1-[(1R,3S)-3-hydroxycyclohexyl]piperazin-2-one
CID 67085330
1-(7-oxabicyclo[2.2.1]heptan-2-yl)piperazin-2-one
CID 80732803
1-(4,4-dimethylcyclohexyl)piperazin-2-one;hydrochloride
CID 67112219
1-[(1R,5R)-3-bicyclo[3.1.0]hexanyl]piperazin-2-one;hydrochloride
CID 67085216

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-2-yl)-1,4-diazepan-2-one?
The IUPAC name of 1-(thiolan-2-yl)-1,4-diazepan-2-one (CID 115101837) is 1-(thiolan-2-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-(thiolan-2-yl)-1,4-diazepan-2-one?
The canonical SMILES for 1-(thiolan-2-yl)-1,4-diazepan-2-one is O=C1CNCCCN1C1CCCS1.
What is the InChIKey of 1-(thiolan-2-yl)-1,4-diazepan-2-one?
The InChIKey is AWMBTRQNYFTPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c12-8-7-10-4-2-5-11(8)9-3-1-6-13-9/h9-10H,1-7H2.
What are the key properties of 1-(thiolan-2-yl)-1,4-diazepan-2-one?
1-(thiolan-2-yl)-1,4-diazepan-2-one has a molecular weight of 200.31 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 115101837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).