1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid

C9H18N2O2S2 — CID 21026653

IUPAC1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid
SMILESS=C(S)N1CCOCCNCCOCC1
InChIInChI=1S/C9H18N2O2S2/c14-9(15)11-3-7-12-5-1-10-2-6-13-8-4-11/h10H,1-8H2,(H,14,15)
InChIKeySDDSTHKJQKMBGB-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.14
Rot. Bonds

About 1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid

1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid (PubChem CID 21026653) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid.

Molecular Properties

Compound Name1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid
PubChem CID21026653
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid
SMILESS=C(S)N1CCOCCNCCOCC1
InChIInChI=1S/C9H18N2O2S2/c14-9(15)11-3-7-12-5-1-10-2-6-13-8-4-11/h10H,1-8H2,(H,14,15)
InChIKeySDDSTHKJQKMBGB-UHFFFAOYSA-N
XLogP0.14
TPSA33.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid?
The IUPAC name of 1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid (CID 21026653) is 1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid.
What is the SMILES notation for 1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid?
The canonical SMILES for 1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid is S=C(S)N1CCOCCNCCOCC1.
What is the InChIKey of 1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid?
The InChIKey is SDDSTHKJQKMBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c14-9(15)11-3-7-12-5-1-10-2-6-13-8-4-11/h10H,1-8H2,(H,14,15).
What are the key properties of 1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid?
1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid has a molecular weight of 250.39 g/mol, XLogP of 0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dioxa-4,10-diazacyclododecane-4-carbodithioic acid is sourced from PubChem (CID 21026653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).