O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate

C27H39N3O6S3 — CID 88761927

IUPACO-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate
SMILESC=CCCCC(=S)OCCn1c(=O)n(CCOC(=S)CCCC=C)c(=O)n(CCOC(=S)CCCC=C)c1=O
InChIInChI=1S/C27H39N3O6S3/c1-4-7-10-13-22(37)34-19-16-28-25(31)29(17-20-35-23(38)14-11-8-5-2)27(33)30(26(28)32)18-21-36-24(39)15-12-9-6-3/h4-6H,1-3,7-21H2
InChIKeyWHGWVRBVRMDUIQ-UHFFFAOYSA-N
MW597.83 g/mol
LogP4.27
Rot. Bonds21

About O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate

O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate (PubChem CID 88761927) has the molecular formula C27H39N3O6S3 and a molecular weight of 597.83 g/mol. Its IUPAC name is O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate.

Molecular Properties

Compound NameO-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate
PubChem CID88761927
Molecular FormulaC27H39N3O6S3
Molecular Weight597.83 g/mol
Exact Mass597.20
IUPAC NameO-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate
SMILESC=CCCCC(=S)OCCn1c(=O)n(CCOC(=S)CCCC=C)c(=O)n(CCOC(=S)CCCC=C)c1=O
InChIInChI=1S/C27H39N3O6S3/c1-4-7-10-13-22(37)34-19-16-28-25(31)29(17-20-35-23(38)14-11-8-5-2)27(33)30(26(28)32)18-21-36-24(39)15-12-9-6-3/h4-6H,1-3,7-21H2
InChIKeyWHGWVRBVRMDUIQ-UHFFFAOYSA-N
XLogP4.27
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.83
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate?
The IUPAC name of O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate (CID 88761927) is O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate.
What is the SMILES notation for O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate?
The canonical SMILES for O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate is C=CCCCC(=S)OCCn1c(=O)n(CCOC(=S)CCCC=C)c(=O)n(CCOC(=S)CCCC=C)c1=O.
What is the InChIKey of O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate?
The InChIKey is WHGWVRBVRMDUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6S3/c1-4-7-10-13-22(37)34-19-16-28-25(31)29(17-20-35-23(38)14-11-8-5-2)27(33)30(26(28)32)18-21-36-24(39)15-12-9-6-3/h4-6H,1-3,7-21H2.
What are the key properties of O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate?
O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate has a molecular weight of 597.83 g/mol, XLogP of 4.27, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[3,5-bis(2-hex-5-enethioyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] hex-5-enethioate is sourced from PubChem (CID 88761927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).