2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate

C15H26O6S3 — CID 19025982

IUPAC2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCC(COC(=O)CCCS)OC(=O)CCCS
InChIInChI=1S/C15H26O6S3/c16-13(4-1-7-22)19-10-12(21-15(18)6-3-9-24)11-20-14(17)5-2-8-23/h12,22-24H,1-11H2
InChIKeyHEDKBPASLNONQF-UHFFFAOYSA-N
MW398.57 g/mol
LogP2.11
Rot. Bonds14

About 2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate

2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate (PubChem CID 19025982) has the molecular formula C15H26O6S3 and a molecular weight of 398.57 g/mol. Its IUPAC name is 2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate.

Molecular Properties

Compound Name2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate
PubChem CID19025982
Molecular FormulaC15H26O6S3
Molecular Weight398.57 g/mol
Exact Mass398.09
IUPAC Name2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCC(COC(=O)CCCS)OC(=O)CCCS
InChIInChI=1S/C15H26O6S3/c16-13(4-1-7-22)19-10-12(21-15(18)6-3-9-24)11-20-14(17)5-2-8-23/h12,22-24H,1-11H2
InChIKeyHEDKBPASLNONQF-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate?
The IUPAC name of 2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate (CID 19025982) is 2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate.
What is the SMILES notation for 2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate?
The canonical SMILES for 2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate is O=C(CCCS)OCC(COC(=O)CCCS)OC(=O)CCCS.
What is the InChIKey of 2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate?
The InChIKey is HEDKBPASLNONQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6S3/c16-13(4-1-7-22)19-10-12(21-15(18)6-3-9-24)11-20-14(17)5-2-8-23/h12,22-24H,1-11H2.
What are the key properties of 2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate?
2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate has a molecular weight of 398.57 g/mol, XLogP of 2.11, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-sulfanylbutanoyloxy)propyl 4-sulfanylbutanoate is sourced from PubChem (CID 19025982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).