2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate

C24H44O6S3 — CID 19857443

IUPAC2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate
SMILESCCC(COC(=O)CCCCCS)(COC(=O)CCCCCS)COC(=O)CCCCCS
InChIInChI=1S/C24H44O6S3/c1-2-24(18-28-21(25)12-6-3-9-15-31,19-29-22(26)13-7-4-10-16-32)20-30-23(27)14-8-5-11-17-33/h31-33H,2-20H2,1H3
InChIKeyJWSAVZDJQQPLJQ-UHFFFAOYSA-N
MW524.81 g/mol
LogP5.48
Rot. Bonds22

About 2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate

2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate (PubChem CID 19857443) has the molecular formula C24H44O6S3 and a molecular weight of 524.81 g/mol. Its IUPAC name is 2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate.

Molecular Properties

Compound Name2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate
PubChem CID19857443
Molecular FormulaC24H44O6S3
Molecular Weight524.81 g/mol
Exact Mass524.23
IUPAC Name2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate
SMILESCCC(COC(=O)CCCCCS)(COC(=O)CCCCCS)COC(=O)CCCCCS
InChIInChI=1S/C24H44O6S3/c1-2-24(18-28-21(25)12-6-3-9-15-31,19-29-22(26)13-7-4-10-16-32)20-30-23(27)14-8-5-11-17-33/h31-33H,2-20H2,1H3
InChIKeyJWSAVZDJQQPLJQ-UHFFFAOYSA-N
XLogP5.48
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.81
LogP ≤ 55.48
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 2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate?
The IUPAC name of 2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate (CID 19857443) is 2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate.
What is the SMILES notation for 2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate?
The canonical SMILES for 2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate is CCC(COC(=O)CCCCCS)(COC(=O)CCCCCS)COC(=O)CCCCCS.
What is the InChIKey of 2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate?
The InChIKey is JWSAVZDJQQPLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6S3/c1-2-24(18-28-21(25)12-6-3-9-15-31,19-29-22(26)13-7-4-10-16-32)20-30-23(27)14-8-5-11-17-33/h31-33H,2-20H2,1H3.
What are the key properties of 2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate?
2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate has a molecular weight of 524.81 g/mol, XLogP of 5.48, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(6-sulfanylhexanoyloxymethyl)butyl 6-sulfanylhexanoate is sourced from PubChem (CID 19857443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).