[3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate

C13H24O4S6 — CID 87404747

IUPAC[3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OCC(OC(=O)CCS)C(S)C(CS)(CS)CS
InChIInChI=1S/C13H24O4S6/c14-10(1-3-18)16-5-9(17-11(15)2-4-19)12(23)13(6-20,7-21)8-22/h9,12,18-23H,1-8H2
InChIKeyQWETZCOHBSLNTF-UHFFFAOYSA-N
MW436.73 g/mol
LogP2.16
Rot. Bonds12

About [3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate

[3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate (PubChem CID 87404747) has the molecular formula C13H24O4S6 and a molecular weight of 436.73 g/mol. Its IUPAC name is [3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate
PubChem CID87404747
Molecular FormulaC13H24O4S6
Molecular Weight436.73 g/mol
Exact Mass436.00
IUPAC Name[3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OCC(OC(=O)CCS)C(S)C(CS)(CS)CS
InChIInChI=1S/C13H24O4S6/c14-10(1-3-18)16-5-9(17-11(15)2-4-19)12(23)13(6-20,7-21)8-22/h9,12,18-23H,1-8H2
InChIKeyQWETZCOHBSLNTF-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 52.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate 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

[3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 139373145
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
CID 21118791
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate
CID 87065932
[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate
CID 14345371
[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
CID 87451251
CID 87647734
CID 87647734
ethyl 3-sulfanylpropanoate
CID 21625
CID 132595858
CID 132595858
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
[2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate
CID 88860865

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate?
The IUPAC name of [3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate (CID 87404747) is [3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate.
What is the SMILES notation for [3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate?
The canonical SMILES for [3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate is O=C(CCS)OCC(OC(=O)CCS)C(S)C(CS)(CS)CS.
What is the InChIKey of [3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate?
The InChIKey is QWETZCOHBSLNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S6/c14-10(1-3-18)16-5-9(17-11(15)2-4-19)12(23)13(6-20,7-21)8-22/h9,12,18-23H,1-8H2.
What are the key properties of [3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate?
[3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate has a molecular weight of 436.73 g/mol, XLogP of 2.16, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate is sourced from PubChem (CID 87404747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).