1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione

C10H14O7S — CID 559653

IUPAC1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione
SMILESO=C1COCC(=O)SCC(=O)OCCOCCO1
InChIInChI=1S/C10H14O7S/c11-8-5-15-6-10(13)18-7-9(12)17-4-2-14-1-3-16-8/h1-7H2
InChIKeyJSWWCBIROZXPBN-UHFFFAOYSA-N
MW278.28 g/mol
LogP-0.62
Rot. Bonds

About 1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione

1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione (PubChem CID 559653) has the molecular formula C10H14O7S and a molecular weight of 278.28 g/mol. Its IUPAC name is 1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione.

Molecular Properties

Compound Name1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione
PubChem CID559653
Molecular FormulaC10H14O7S
Molecular Weight278.28 g/mol
Exact Mass278.05
IUPAC Name1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione
SMILESO=C1COCC(=O)SCC(=O)OCCOCCO1
InChIInChI=1S/C10H14O7S/c11-8-5-15-6-10(13)18-7-9(12)17-4-2-14-1-3-16-8/h1-7H2
InChIKeyJSWWCBIROZXPBN-UHFFFAOYSA-N
XLogP-0.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione 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

1,4,7,10,13-Pentaoxa-16-thiacyclooctadecane-5,9-dione
CID 326431
1,4,10,13-Tetraoxa-7,16-dithiacyclooctadecane-5,9-dione
CID 326438
1,4-Dioxa-7,10-dithiacyclododecane-2,3-dione
CID 16104526
methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate
CID 134936727
methyl (2S)-2-acetyloxy-2-butylsulfanylacetate
CID 134986034
Ethyl 2,3-bisacetylthiopropoxyacetate
CID 3026239
[(1S)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate
CID 125486002
[(1R)-2-ethoxy-1-ethylsulfanyl-2-oxoethyl] 2,2,2-trifluoroacetate
CID 125486005
Bis(2-ethoxyethyl) 2,2'-sulfanediyldiacetate
CID 270888
1,4,7,10,13-Pentaoxa-16-thiacyclooctadecane-14,18-dione
CID 326436
1,4,7,10-Tetraoxa-13-thiacyclopentadecane-11,15-dione
CID 326437
1,4,7,10,13-Pentaoxa-16-thiacyclooctadecane-3,14,17-trione
CID 559654

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione?
The IUPAC name of 1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione (CID 559653) is 1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione.
What is the SMILES notation for 1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione?
The canonical SMILES for 1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione is O=C1COCC(=O)SCC(=O)OCCOCCO1.
What is the InChIKey of 1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione?
The InChIKey is JSWWCBIROZXPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7S/c11-8-5-15-6-10(13)18-7-9(12)17-4-2-14-1-3-16-8/h1-7H2.
What are the key properties of 1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione?
1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione has a molecular weight of 278.28 g/mol, XLogP of -0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetraoxa-13-thiacyclopentadecane-3,11,14-trione is sourced from PubChem (CID 559653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).