2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate

C21H38O6S3 — CID 21446557

IUPAC2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate
SMILESO=C(CCCCCS)OCC(COC(=O)CCCCCS)OC(=O)CCCCCS
InChIInChI=1S/C21H38O6S3/c22-19(10-4-1-7-13-28)25-16-18(27-21(24)12-6-3-9-15-30)17-26-20(23)11-5-2-8-14-29/h18,28-30H,1-17H2
InChIKeyATJCBQMXELLRMG-UHFFFAOYSA-N
MW482.73 g/mol
LogP4.46
Rot. Bonds20

About 2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate

2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate (PubChem CID 21446557) has the molecular formula C21H38O6S3 and a molecular weight of 482.73 g/mol. Its IUPAC name is 2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate.

Molecular Properties

Compound Name2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate
PubChem CID21446557
Molecular FormulaC21H38O6S3
Molecular Weight482.73 g/mol
Exact Mass482.18
IUPAC Name2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate
SMILESO=C(CCCCCS)OCC(COC(=O)CCCCCS)OC(=O)CCCCCS
InChIInChI=1S/C21H38O6S3/c22-19(10-4-1-7-13-28)25-16-18(27-21(24)12-6-3-9-15-30)17-26-20(23)11-5-2-8-14-29/h18,28-30H,1-17H2
InChIKeyATJCBQMXELLRMG-UHFFFAOYSA-N
XLogP4.46
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.73
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate?
The IUPAC name of 2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate (CID 21446557) is 2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate.
What is the SMILES notation for 2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate?
The canonical SMILES for 2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate is O=C(CCCCCS)OCC(COC(=O)CCCCCS)OC(=O)CCCCCS.
What is the InChIKey of 2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate?
The InChIKey is ATJCBQMXELLRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6S3/c22-19(10-4-1-7-13-28)25-16-18(27-21(24)12-6-3-9-15-30)17-26-20(23)11-5-2-8-14-29/h18,28-30H,1-17H2.
What are the key properties of 2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate?
2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate has a molecular weight of 482.73 g/mol, XLogP of 4.46, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(6-sulfanylhexanoyloxy)propyl 6-sulfanylhexanoate is sourced from PubChem (CID 21446557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).