[3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate

C17H28O8S4 — CID 139373145

IUPAC[3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OCC(COC(=O)CCS)C(COC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C17H28O8S4/c18-14(1-5-26)22-9-12(10-23-15(19)2-6-27)13(25-17(21)4-8-29)11-24-16(20)3-7-28/h12-13,26-29H,1-11H2
InChIKeyHCMHECAAIYZPSR-UHFFFAOYSA-N
MW488.67 g/mol
LogP1.42
Rot. Bonds16

About [3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate

[3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate (PubChem CID 139373145) has the molecular formula C17H28O8S4 and a molecular weight of 488.67 g/mol. Its IUPAC name is [3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
PubChem CID139373145
Molecular FormulaC17H28O8S4
Molecular Weight488.67 g/mol
Exact Mass488.07
IUPAC Name[3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OCC(COC(=O)CCS)C(COC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C17H28O8S4/c18-14(1-5-26)22-9-12(10-23-15(19)2-6-27)13(25-17(21)4-8-29)11-24-16(20)3-7-28/h12-13,26-29H,1-11H2
InChIKeyHCMHECAAIYZPSR-UHFFFAOYSA-N
XLogP1.42
TPSA105.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

[3,5-bis(sulfanyl)-4,4-bis(sulfanylmethyl)-2-(3-sulfanylpropanoyloxy)pentyl] 3-sulfanylpropanoate
CID 87404747
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
CID 21118791
2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate
CID 87065932
[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate
CID 14345371
[4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate
CID 175884636
[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
CID 87451251
CID 87647734
CID 87647734
CID 132595858
CID 132595858
ethyl 3-sulfanylpropanoate
CID 21625
[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate
CID 54334095
azane;ethyl 3-sulfanylpropanoate;hydrate
CID 174908261

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
The IUPAC name of [3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate (CID 139373145) is [3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate.
What is the SMILES notation for [3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
The canonical SMILES for [3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate is O=C(CCS)OCC(COC(=O)CCS)C(COC(=O)CCS)OC(=O)CCS.
What is the InChIKey of [3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
The InChIKey is HCMHECAAIYZPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8S4/c18-14(1-5-26)22-9-12(10-23-15(19)2-6-27)13(25-17(21)4-8-29)11-24-16(20)3-7-28/h12-13,26-29H,1-11H2.
What are the key properties of [3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
[3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate has a molecular weight of 488.67 g/mol, XLogP of 1.42, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate is sourced from PubChem (CID 139373145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).