1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid

C13H25NO5S2 — CID 11187568

IUPAC1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid
SMILESS=C(S)N1CCOCCOCCOCCOCCOCC1
InChIInChI=1S/C13H25NO5S2/c20-13(21)14-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h1-12H2,(H,20,21)
InChIKeyYZBMONLULSZKES-UHFFFAOYSA-N
MW339.48 g/mol
LogP0.60
Rot. Bonds

About 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid

1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid (PubChem CID 11187568) has the molecular formula C13H25NO5S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid.

Molecular Properties

Compound Name1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid
PubChem CID11187568
Molecular FormulaC13H25NO5S2
Molecular Weight339.48 g/mol
Exact Mass339.12
IUPAC Name1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid
SMILESS=C(S)N1CCOCCOCCOCCOCCOCC1
InChIInChI=1S/C13H25NO5S2/c20-13(21)14-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h1-12H2,(H,20,21)
InChIKeyYZBMONLULSZKES-UHFFFAOYSA-N
XLogP0.60
TPSA49.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4,7-trioxa-10-azacyclododecane-10-carbodithioate
CID 58922118
sodium 1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate
CID 58922103
CID 177489628
CID 177489628
carbamodithioic acid;1,4-dioxane
CID 162121429
ethane;1-morpholin-4-ylethanethione
CID 142226083
2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid
CID 535627
sodium pyrrolidine-1-carbodithioic acid
CID 54605882
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
2,2,3,3,3-pentafluoro-1-morpholin-4-ylpropane-1-thione
CID 11507063

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid?
The IUPAC name of 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid (CID 11187568) is 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid.
What is the SMILES notation for 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid?
The canonical SMILES for 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid is S=C(S)N1CCOCCOCCOCCOCCOCC1.
What is the InChIKey of 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid?
The InChIKey is YZBMONLULSZKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S2/c20-13(21)14-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h1-12H2,(H,20,21).
What are the key properties of 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid?
1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid has a molecular weight of 339.48 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid is sourced from PubChem (CID 11187568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).