1,3,5-dithiazepane

C4H9NS2 — CID 152746019

IUPAC1,3,5-dithiazepane
SMILESC1CSCSCN1
InChIInChI=1S/C4H9NS2/c1-2-6-4-7-3-5-1/h5H,1-4H2
InChIKeyIZJQZHQUHCETJA-UHFFFAOYSA-N
MW135.26 g/mol
LogP0.97
Rot. Bonds

About 1,3,5-dithiazepane

1,3,5-dithiazepane (PubChem CID 152746019) has the molecular formula C4H9NS2 and a molecular weight of 135.26 g/mol. Its IUPAC name is 1,3,5-dithiazepane.

Molecular Properties

Compound Name1,3,5-dithiazepane
PubChem CID152746019
Molecular FormulaC4H9NS2
Molecular Weight135.26 g/mol
Exact Mass135.02
IUPAC Name1,3,5-dithiazepane
SMILESC1CSCSCN1
InChIInChI=1S/C4H9NS2/c1-2-6-4-7-3-5-1/h5H,1-4H2
InChIKeyIZJQZHQUHCETJA-UHFFFAOYSA-N
XLogP0.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 22566314

Frequently Asked Questions

What is the IUPAC name of 1,3,5-dithiazepane?
The IUPAC name of 1,3,5-dithiazepane (CID 152746019) is 1,3,5-dithiazepane.
What is the SMILES notation for 1,3,5-dithiazepane?
The canonical SMILES for 1,3,5-dithiazepane is C1CSCSCN1.
What is the InChIKey of 1,3,5-dithiazepane?
The InChIKey is IZJQZHQUHCETJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS2/c1-2-6-4-7-3-5-1/h5H,1-4H2.
What are the key properties of 1,3,5-dithiazepane?
1,3,5-dithiazepane has a molecular weight of 135.26 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-dithiazepane is sourced from PubChem (CID 152746019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).