2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate

C24H39N3O9S3 — CID 137491916

IUPAC2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate
SMILESCC(C)(S)CC(=O)OCCn1c(=O)n(CCOC(=O)CC(C)(C)S)c(=O)n(CCOC(=O)CC(C)(C)S)c1=O
InChIInChI=1S/C24H39N3O9S3/c1-22(2,37)13-16(28)34-10-7-25-19(31)26(8-11-35-17(29)14-23(3,4)38)21(33)27(20(25)32)9-12-36-18(30)15-24(5,6)39/h37-39H,7-15H2,1-6H3
InChIKeyHTYZLNMZQSGFQJ-UHFFFAOYSA-N
MW609.79 g/mol
LogP1.10
Rot. Bonds15

About 2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate

2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate (PubChem CID 137491916) has the molecular formula C24H39N3O9S3 and a molecular weight of 609.79 g/mol. Its IUPAC name is 2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate.

Molecular Properties

Compound Name2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate
PubChem CID137491916
Molecular FormulaC24H39N3O9S3
Molecular Weight609.79 g/mol
Exact Mass609.18
IUPAC Name2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate
SMILESCC(C)(S)CC(=O)OCCn1c(=O)n(CCOC(=O)CC(C)(C)S)c(=O)n(CCOC(=O)CC(C)(C)S)c1=O
InChIInChI=1S/C24H39N3O9S3/c1-22(2,37)13-16(28)34-10-7-25-19(31)26(8-11-35-17(29)14-23(3,4)38)21(33)27(20(25)32)9-12-36-18(30)15-24(5,6)39/h37-39H,7-15H2,1-6H3
InChIKeyHTYZLNMZQSGFQJ-UHFFFAOYSA-N
XLogP1.10
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate?
The IUPAC name of 2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate (CID 137491916) is 2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate.
What is the SMILES notation for 2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate?
The canonical SMILES for 2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate is CC(C)(S)CC(=O)OCCn1c(=O)n(CCOC(=O)CC(C)(C)S)c(=O)n(CCOC(=O)CC(C)(C)S)c1=O.
What is the InChIKey of 2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate?
The InChIKey is HTYZLNMZQSGFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O9S3/c1-22(2,37)13-16(28)34-10-7-25-19(31)26(8-11-35-17(29)14-23(3,4)38)21(33)27(20(25)32)9-12-36-18(30)15-24(5,6)39/h37-39H,7-15H2,1-6H3.
What are the key properties of 2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate?
2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate has a molecular weight of 609.79 g/mol, XLogP of 1.10, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate is sourced from PubChem (CID 137491916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).