[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate

C15H26O6S3 — CID 14345371

IUPAC[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OCCC(CCOC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C15H26O6S3/c16-13(3-8-22)19-6-1-12(11-21-15(18)5-10-24)2-7-20-14(17)4-9-23/h12,22-24H,1-11H2
InChIKeyGLWWQMGZFBZILB-UHFFFAOYSA-N
MW398.57 g/mol
LogP1.97
Rot. Bonds14

About [5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate

[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate (PubChem CID 14345371) has the molecular formula C15H26O6S3 and a molecular weight of 398.57 g/mol. Its IUPAC name is [5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate
PubChem CID14345371
Molecular FormulaC15H26O6S3
Molecular Weight398.57 g/mol
Exact Mass398.09
IUPAC Name[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OCCC(CCOC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C15H26O6S3/c16-13(3-8-22)19-6-1-12(11-21-15(18)5-10-24)2-7-20-14(17)4-9-23/h12,22-24H,1-11H2
InChIKeyGLWWQMGZFBZILB-UHFFFAOYSA-N
XLogP1.97
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
CID 21118791
CID 173463299
CID 173463299
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094
[3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 139373145
CID 173124581
CID 173124581
10-hydroxydecyl 3-sulfanylpropanoate
CID 88779381
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
5-O-[2-(2-methoxyethyl)hexyl] 1-O-propyl pentanedioate
CID 91706348
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885

Frequently Asked Questions

What is the IUPAC name of [5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate?
The IUPAC name of [5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate (CID 14345371) is [5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate.
What is the SMILES notation for [5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate?
The canonical SMILES for [5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate is O=C(CCS)OCCC(CCOC(=O)CCS)COC(=O)CCS.
What is the InChIKey of [5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate?
The InChIKey is GLWWQMGZFBZILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6S3/c16-13(3-8-22)19-6-1-12(11-21-15(18)5-10-24)2-7-20-14(17)4-9-23/h12,22-24H,1-11H2.
What are the key properties of [5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate?
[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate has a molecular weight of 398.57 g/mol, XLogP of 1.97, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate is sourced from PubChem (CID 14345371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).