2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate

C21H38O9S3 — CID 90379837

IUPAC2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate
SMILESCCCC(OCCOC(=O)CCS)C(COCCOC(=O)CCS)OCCOC(=O)CCS
InChIInChI=1S/C21H38O9S3/c1-2-3-17(26-9-11-29-20(23)5-14-32)18(27-10-12-30-21(24)6-15-33)16-25-7-8-28-19(22)4-13-31/h17-18,31-33H,2-16H2,1H3
InChIKeyVROIFMXXYWPXSZ-UHFFFAOYSA-N
MW530.73 g/mol
LogP2.16
Rot. Bonds22

About 2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate

2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate (PubChem CID 90379837) has the molecular formula C21H38O9S3 and a molecular weight of 530.73 g/mol. Its IUPAC name is 2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate
PubChem CID90379837
Molecular FormulaC21H38O9S3
Molecular Weight530.73 g/mol
Exact Mass530.17
IUPAC Name2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate
SMILESCCCC(OCCOC(=O)CCS)C(COCCOC(=O)CCS)OCCOC(=O)CCS
InChIInChI=1S/C21H38O9S3/c1-2-3-17(26-9-11-29-20(23)5-14-32)18(27-10-12-30-21(24)6-15-33)16-25-7-8-28-19(22)4-13-31/h17-18,31-33H,2-16H2,1H3
InChIKeyVROIFMXXYWPXSZ-UHFFFAOYSA-N
XLogP2.16
TPSA106.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate?
The IUPAC name of 2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate (CID 90379837) is 2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate.
What is the SMILES notation for 2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate?
The canonical SMILES for 2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate is CCCC(OCCOC(=O)CCS)C(COCCOC(=O)CCS)OCCOC(=O)CCS.
What is the InChIKey of 2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate?
The InChIKey is VROIFMXXYWPXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O9S3/c1-2-3-17(26-9-11-29-20(23)5-14-32)18(27-10-12-30-21(24)6-15-33)16-25-7-8-28-19(22)4-13-31/h17-18,31-33H,2-16H2,1H3.
What are the key properties of 2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate?
2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate has a molecular weight of 530.73 g/mol, XLogP of 2.16, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[2-(3-sulfanylpropanoyloxy)ethoxy]hexoxy]ethyl 3-sulfanylpropanoate is sourced from PubChem (CID 90379837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).