1-(1,4-dithian-2-yl)-1,4-diazepane

C9H18N2S2 — CID 66868434

IUPAC1-(1,4-dithian-2-yl)-1,4-diazepane
SMILESC1CNCCN(C2CSCCS2)C1
InChIInChI=1S/C9H18N2S2/c1-2-10-3-5-11(4-1)9-8-12-6-7-13-9/h9-10H,1-8H2
InChIKeyGDTOTZWZHRXCMT-UHFFFAOYSA-N
MW218.39 g/mol
LogP1.09
Rot. Bonds1

About 1-(1,4-dithian-2-yl)-1,4-diazepane

1-(1,4-dithian-2-yl)-1,4-diazepane (PubChem CID 66868434) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-1,4-diazepane
PubChem CID66868434
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Name1-(1,4-dithian-2-yl)-1,4-diazepane
SMILESC1CNCCN(C2CSCCS2)C1
InChIInChI=1S/C9H18N2S2/c1-2-10-3-5-11(4-1)9-8-12-6-7-13-9/h9-10H,1-8H2
InChIKeyGDTOTZWZHRXCMT-UHFFFAOYSA-N
XLogP1.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-1,4-diazepane?
The IUPAC name of 1-(1,4-dithian-2-yl)-1,4-diazepane (CID 66868434) is 1-(1,4-dithian-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(1,4-dithian-2-yl)-1,4-diazepane is C1CNCCN(C2CSCCS2)C1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-1,4-diazepane?
The InChIKey is GDTOTZWZHRXCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S2/c1-2-10-3-5-11(4-1)9-8-12-6-7-13-9/h9-10H,1-8H2.
What are the key properties of 1-(1,4-dithian-2-yl)-1,4-diazepane?
1-(1,4-dithian-2-yl)-1,4-diazepane has a molecular weight of 218.39 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-1,4-diazepane is sourced from PubChem (CID 66868434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).