1,4,7-trioxa-10-azacyclododecane-10-carbodithioate

C9H16NO3S2- — CID 58922118

IUPAC1,4,7-trioxa-10-azacyclododecane-10-carbodithioate
SMILESS=C([S-])N1CCOCCOCCOCC1
InChIInChI=1S/C9H17NO3S2/c14-9(15)10-1-3-11-5-7-13-8-6-12-4-2-10/h1-8H2,(H,14,15)/p-1
InChIKeyHQXMUCSDLFDWHS-UHFFFAOYSA-M
MW250.36 g/mol
LogP0.18
Rot. Bonds

About 1,4,7-trioxa-10-azacyclododecane-10-carbodithioate

1,4,7-trioxa-10-azacyclododecane-10-carbodithioate (PubChem CID 58922118) has the molecular formula C9H16NO3S2- and a molecular weight of 250.36 g/mol. Its IUPAC name is 1,4,7-trioxa-10-azacyclododecane-10-carbodithioate.

Molecular Properties

Compound Name1,4,7-trioxa-10-azacyclododecane-10-carbodithioate
PubChem CID58922118
Molecular FormulaC9H16NO3S2-
Molecular Weight250.36 g/mol
Exact Mass250.06
IUPAC Name1,4,7-trioxa-10-azacyclododecane-10-carbodithioate
SMILESS=C([S-])N1CCOCCOCCOCC1
InChIInChI=1S/C9H17NO3S2/c14-9(15)10-1-3-11-5-7-13-8-6-12-4-2-10/h1-8H2,(H,14,15)/p-1
InChIKeyHQXMUCSDLFDWHS-UHFFFAOYSA-M
XLogP0.18
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 1,4,7-trioxa-10-azacyclododecane-10-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate
CID 58922103
zinc bis(1,3-oxazolidine-3-carbodithioate)
CID 21453977
1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid
CID 11187568
CID 177489628
CID 177489628
1,3-oxazolidine-3-carbodithioate;triethylazanium
CID 22766674
ethane;1-morpholin-4-ylethanethione
CID 142226083
cadmium(2+);bis(piperidine-1-carbodithioate)
CID 4196090
sodium 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate
CID 87287028
methyl morpholine-4-carbodithioate
CID 5043631
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153

Frequently Asked Questions

What is the IUPAC name of 1,4,7-trioxa-10-azacyclododecane-10-carbodithioate?
The IUPAC name of 1,4,7-trioxa-10-azacyclododecane-10-carbodithioate (CID 58922118) is 1,4,7-trioxa-10-azacyclododecane-10-carbodithioate.
What is the SMILES notation for 1,4,7-trioxa-10-azacyclododecane-10-carbodithioate?
The canonical SMILES for 1,4,7-trioxa-10-azacyclododecane-10-carbodithioate is S=C([S-])N1CCOCCOCCOCC1.
What is the InChIKey of 1,4,7-trioxa-10-azacyclododecane-10-carbodithioate?
The InChIKey is HQXMUCSDLFDWHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO3S2/c14-9(15)10-1-3-11-5-7-13-8-6-12-4-2-10/h1-8H2,(H,14,15)/p-1.
What are the key properties of 1,4,7-trioxa-10-azacyclododecane-10-carbodithioate?
1,4,7-trioxa-10-azacyclododecane-10-carbodithioate has a molecular weight of 250.36 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trioxa-10-azacyclododecane-10-carbodithioate is sourced from PubChem (CID 58922118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).