2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate

C21H35N3O8S3 — CID 129191122

IUPAC2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCCN1CN(CCOC(=O)CC(C)S)C(=O)N(CCOC(=O)CC(C)S)C1=O
InChIInChI=1S/C21H35N3O8S3/c1-14(33)10-17(25)30-7-4-22-13-23(5-8-31-18(26)11-15(2)34)21(29)24(20(22)28)6-9-32-19(27)12-16(3)35/h14-16,33-35H,4-13H2,1-3H3
InChIKeyOEFIXNDZJAZWDF-UHFFFAOYSA-N
MW553.73 g/mol
LogP1.86
Rot. Bonds15

About 2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate

2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (PubChem CID 129191122) has the molecular formula C21H35N3O8S3 and a molecular weight of 553.73 g/mol. Its IUPAC name is 2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate.

Molecular Properties

Compound Name2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
PubChem CID129191122
Molecular FormulaC21H35N3O8S3
Molecular Weight553.73 g/mol
Exact Mass553.16
IUPAC Name2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCCN1CN(CCOC(=O)CC(C)S)C(=O)N(CCOC(=O)CC(C)S)C1=O
InChIInChI=1S/C21H35N3O8S3/c1-14(33)10-17(25)30-7-4-22-13-23(5-8-31-18(26)11-15(2)34)21(29)24(20(22)28)6-9-32-19(27)12-16(3)35/h14-16,33-35H,4-13H2,1-3H3
InChIKeyOEFIXNDZJAZWDF-UHFFFAOYSA-N
XLogP1.86
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The IUPAC name of 2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (CID 129191122) is 2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate.
What is the SMILES notation for 2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The canonical SMILES for 2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is CC(S)CC(=O)OCCN1CN(CCOC(=O)CC(C)S)C(=O)N(CCOC(=O)CC(C)S)C1=O.
What is the InChIKey of 2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The InChIKey is OEFIXNDZJAZWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O8S3/c1-14(33)10-17(25)30-7-4-22-13-23(5-8-31-18(26)11-15(2)34)21(29)24(20(22)28)6-9-32-19(27)12-16(3)35/h14-16,33-35H,4-13H2,1-3H3.
What are the key properties of 2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate has a molecular weight of 553.73 g/mol, XLogP of 1.86, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is sourced from PubChem (CID 129191122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).