2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate

C18H32O6S3 — CID 19840071

IUPAC2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate
SMILESCCCC(S)C(=O)OCC(COC(=O)C(S)CCC)OC(=O)C(S)CCC
InChIInChI=1S/C18H32O6S3/c1-4-7-13(25)16(19)22-10-12(24-18(21)15(27)9-6-3)11-23-17(20)14(26)8-5-2/h12-15,25-27H,4-11H2,1-3H3
InChIKeyHOCRDRMWOZFLMN-UHFFFAOYSA-N
MW440.65 g/mol
LogP3.28
Rot. Bonds14

About 2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate

2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate (PubChem CID 19840071) has the molecular formula C18H32O6S3 and a molecular weight of 440.65 g/mol. Its IUPAC name is 2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate.

Molecular Properties

Compound Name2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate
PubChem CID19840071
Molecular FormulaC18H32O6S3
Molecular Weight440.65 g/mol
Exact Mass440.14
IUPAC Name2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate
SMILESCCCC(S)C(=O)OCC(COC(=O)C(S)CCC)OC(=O)C(S)CCC
InChIInChI=1S/C18H32O6S3/c1-4-7-13(25)16(19)22-10-12(24-18(21)15(27)9-6-3)11-23-17(20)14(26)8-5-2/h12-15,25-27H,4-11H2,1-3H3
InChIKeyHOCRDRMWOZFLMN-UHFFFAOYSA-N
XLogP3.28
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 53.28
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(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate?
The IUPAC name of 2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate (CID 19840071) is 2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate.
What is the SMILES notation for 2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate?
The canonical SMILES for 2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate is CCCC(S)C(=O)OCC(COC(=O)C(S)CCC)OC(=O)C(S)CCC.
What is the InChIKey of 2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate?
The InChIKey is HOCRDRMWOZFLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6S3/c1-4-7-13(25)16(19)22-10-12(24-18(21)15(27)9-6-3)11-23-17(20)14(26)8-5-2/h12-15,25-27H,4-11H2,1-3H3.
What are the key properties of 2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate?
2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate has a molecular weight of 440.65 g/mol, XLogP of 3.28, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-sulfanylpentanoyloxy)propyl 2-sulfanylpentanoate is sourced from PubChem (CID 19840071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).