2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate

C22H35N3O8S3 — CID 143515992

IUPAC2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
SMILESC=C1N(CCOC(=O)CC(C)S)C(=O)N(CCOC(=O)CC(C)S)C(=O)N1CCOC(=O)CC(C)S
InChIInChI=1S/C22H35N3O8S3/c1-14(34)11-18(26)31-8-5-23-17(4)24(6-9-32-19(27)12-15(2)35)22(30)25(21(23)29)7-10-33-20(28)13-16(3)36/h14-16,34-36H,4-13H2,1-3H3
InChIKeyRPBHNHNMEAPDOQ-UHFFFAOYSA-N
MW565.74 g/mol
LogP2.37
Rot. Bonds15

About 2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate

2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (PubChem CID 143515992) has the molecular formula C22H35N3O8S3 and a molecular weight of 565.74 g/mol. Its IUPAC name is 2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate.

Molecular Properties

Compound Name2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
PubChem CID143515992
Molecular FormulaC22H35N3O8S3
Molecular Weight565.74 g/mol
Exact Mass565.16
IUPAC Name2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
SMILESC=C1N(CCOC(=O)CC(C)S)C(=O)N(CCOC(=O)CC(C)S)C(=O)N1CCOC(=O)CC(C)S
InChIInChI=1S/C22H35N3O8S3/c1-14(34)11-18(26)31-8-5-23-17(4)24(6-9-32-19(27)12-15(2)35)22(30)25(21(23)29)7-10-33-20(28)13-16(3)36/h14-16,34-36H,4-13H2,1-3H3
InChIKeyRPBHNHNMEAPDOQ-UHFFFAOYSA-N
XLogP2.37
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 52.37
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-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The IUPAC name of 2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (CID 143515992) is 2-[2-methylidene-4,6-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-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The canonical SMILES for 2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is C=C1N(CCOC(=O)CC(C)S)C(=O)N(CCOC(=O)CC(C)S)C(=O)N1CCOC(=O)CC(C)S.
What is the InChIKey of 2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The InChIKey is RPBHNHNMEAPDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O8S3/c1-14(34)11-18(26)31-8-5-23-17(4)24(6-9-32-19(27)12-15(2)35)22(30)25(21(23)29)7-10-33-20(28)13-16(3)36/h14-16,34-36H,4-13H2,1-3H3.
What are the key properties of 2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate has a molecular weight of 565.74 g/mol, XLogP of 2.37, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is sourced from PubChem (CID 143515992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).