1-(thietan-3-yl)-1,4-diazepane

C8H16N2S — CID 83874149

IUPAC1-(thietan-3-yl)-1,4-diazepane
SMILESC1CNCCN(C2CSC2)C1
InChIInChI=1S/C8H16N2S/c1-2-9-3-5-10(4-1)8-6-11-7-8/h8-9H,1-7H2
InChIKeyBZPKZRPTEWEMEI-UHFFFAOYSA-N
MW172.30 g/mol
LogP0.40
Rot. Bonds1

About 1-(thietan-3-yl)-1,4-diazepane

1-(thietan-3-yl)-1,4-diazepane (PubChem CID 83874149) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 1-(thietan-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(thietan-3-yl)-1,4-diazepane
PubChem CID83874149
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name1-(thietan-3-yl)-1,4-diazepane
SMILESC1CNCCN(C2CSC2)C1
InChIInChI=1S/C8H16N2S/c1-2-9-3-5-10(4-1)8-6-11-7-8/h8-9H,1-7H2
InChIKeyBZPKZRPTEWEMEI-UHFFFAOYSA-N
XLogP0.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(thietan-3-yl)-1,4-diazepane?
The IUPAC name of 1-(thietan-3-yl)-1,4-diazepane (CID 83874149) is 1-(thietan-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(thietan-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(thietan-3-yl)-1,4-diazepane is C1CNCCN(C2CSC2)C1.
What is the InChIKey of 1-(thietan-3-yl)-1,4-diazepane?
The InChIKey is BZPKZRPTEWEMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-2-9-3-5-10(4-1)8-6-11-7-8/h8-9H,1-7H2.
What are the key properties of 1-(thietan-3-yl)-1,4-diazepane?
1-(thietan-3-yl)-1,4-diazepane has a molecular weight of 172.30 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thietan-3-yl)-1,4-diazepane is sourced from PubChem (CID 83874149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).