2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate

C12H20O6S3 — CID 14647279

IUPAC2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCC(COC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C12H20O6S3/c13-10(1-4-19)16-7-9(18-12(15)3-6-21)8-17-11(14)2-5-20/h9,19-21H,1-8H2
InChIKeyVROVQUCZZBDADS-UHFFFAOYSA-N
MW356.49 g/mol
LogP0.94
Rot. Bonds11

About 2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate

2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate (PubChem CID 14647279) has the molecular formula C12H20O6S3 and a molecular weight of 356.49 g/mol. Its IUPAC name is 2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate
PubChem CID14647279
Molecular FormulaC12H20O6S3
Molecular Weight356.49 g/mol
Exact Mass356.04
IUPAC Name2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCC(COC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C12H20O6S3/c13-10(1-4-19)16-7-9(18-12(15)3-6-21)8-17-11(14)2-5-20/h9,19-21H,1-8H2
InChIKeyVROVQUCZZBDADS-UHFFFAOYSA-N
XLogP0.94
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.94
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

Ethylene bis(3-mercaptopropionate)
CID 89735
Propanoic acid, 3-mercapto-, 1,1'-[oxybis(2,1-ethanediyloxy-2,1-ethanediyl)] ester
CID 111689
1,2,3-Propanetriyl tris(mercaptoacetate)
CID 84738
2-Methoxybutyl 3-sulfanylpropanoate
CID 71328180
[(2R)-1-acetyloxy-3-sulfanylpropan-2-yl] propanoate
CID 175668055
[(2R)-2-propanoyloxy-3-sulfanylpropyl] propanoate
CID 175668056
2-[2-[2-(2-Sulfanylacetyl)oxyethoxy]ethoxy]ethyl 2-sulfanylacetate
CID 15156830
Ethylene Glycol bis(3-mercaptobutyrate)
CID 15752074
2-(2-Sulfanylacetyl)oxypropyl 2-sulfanylacetate
CID 19001739
2,3-Bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate
CID 19025982
2,3-Bis(2-sulfanylbutanoyloxy)propyl 2-sulfanylbutanoate
CID 19840069
2-[2-(2-Methoxyethoxy)ethoxy]ethyl 2-sulfanylpropanoate
CID 20032080

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate?
The IUPAC name of 2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate (CID 14647279) is 2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate.
What is the SMILES notation for 2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate?
The canonical SMILES for 2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate is O=C(CCS)OCC(COC(=O)CCS)OC(=O)CCS.
What is the InChIKey of 2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate?
The InChIKey is VROVQUCZZBDADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S3/c13-10(1-4-19)16-7-9(18-12(15)3-6-21)8-17-11(14)2-5-20/h9,19-21H,1-8H2.
What are the key properties of 2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate?
2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate has a molecular weight of 356.49 g/mol, XLogP of 0.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-sulfanylpropanoyloxy)propyl 3-sulfanylpropanoate is sourced from PubChem (CID 14647279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).