4-(azetidin-2-ylmethyl)-1,4-thiazepane

C9H18N2S — CID 131023163

IUPAC4-(azetidin-2-ylmethyl)-1,4-thiazepane
SMILESC1CSCCN(CC2CCN2)C1
InChIInChI=1S/C9H18N2S/c1-4-11(5-7-12-6-1)8-9-2-3-10-9/h9-10H,1-8H2
InChIKeyZBOBBLBUECEKGD-UHFFFAOYSA-N
MW186.32 g/mol
LogP0.79
Rot. Bonds2

About 4-(azetidin-2-ylmethyl)-1,4-thiazepane

4-(azetidin-2-ylmethyl)-1,4-thiazepane (PubChem CID 131023163) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 4-(azetidin-2-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(azetidin-2-ylmethyl)-1,4-thiazepane
PubChem CID131023163
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name4-(azetidin-2-ylmethyl)-1,4-thiazepane
SMILESC1CSCCN(CC2CCN2)C1
InChIInChI=1S/C9H18N2S/c1-4-11(5-7-12-6-1)8-9-2-3-10-9/h9-10H,1-8H2
InChIKeyZBOBBLBUECEKGD-UHFFFAOYSA-N
XLogP0.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-2-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(azetidin-2-ylmethyl)-1,4-thiazepane (CID 131023163) is 4-(azetidin-2-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(azetidin-2-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(azetidin-2-ylmethyl)-1,4-thiazepane is C1CSCCN(CC2CCN2)C1.
What is the InChIKey of 4-(azetidin-2-ylmethyl)-1,4-thiazepane?
The InChIKey is ZBOBBLBUECEKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-4-11(5-7-12-6-1)8-9-2-3-10-9/h9-10H,1-8H2.
What are the key properties of 4-(azetidin-2-ylmethyl)-1,4-thiazepane?
4-(azetidin-2-ylmethyl)-1,4-thiazepane has a molecular weight of 186.32 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-2-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 131023163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).