1,4-thiazepane

C5H11NS — CID 16640716

IUPAC1,4-thiazepane
SMILESC1CNCCSC1
InChIInChI=1S/C5H11NS/c1-2-6-3-5-7-4-1/h6H,1-5H2
InChIKeyOQFUNFPIPRUQAE-UHFFFAOYSA-N
MW117.22 g/mol
LogP0.71
Rot. Bonds

About 1,4-thiazepane

1,4-thiazepane (PubChem CID 16640716) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 1,4-thiazepane.

Molecular Properties

Compound Name1,4-thiazepane
PubChem CID16640716
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name1,4-thiazepane
SMILESC1CNCCSC1
InChIInChI=1S/C5H11NS/c1-2-6-3-5-7-4-1/h6H,1-5H2
InChIKeyOQFUNFPIPRUQAE-UHFFFAOYSA-N
XLogP0.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-thiazepane?
The IUPAC name of 1,4-thiazepane (CID 16640716) is 1,4-thiazepane.
What is the SMILES notation for 1,4-thiazepane?
The canonical SMILES for 1,4-thiazepane is C1CNCCSC1.
What is the InChIKey of 1,4-thiazepane?
The InChIKey is OQFUNFPIPRUQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-2-6-3-5-7-4-1/h6H,1-5H2.
What are the key properties of 1,4-thiazepane?
1,4-thiazepane has a molecular weight of 117.22 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-thiazepane is sourced from PubChem (CID 16640716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).