2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate

C20H17N3O3S2 — CID 121373988

IUPAC2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1nc(Sc2ccccc2)nc(Sc2ccccc2)n1
InChIInChI=1S/C20H17N3O3S2/c1-2-17(24)25-13-14-26-18-21-19(27-15-9-5-3-6-10-15)23-20(22-18)28-16-11-7-4-8-12-16/h2-12H,1,13-14H2
InChIKeyDUZMIAARYLECMJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.28
Rot. Bonds9

About 2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate

2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate (PubChem CID 121373988) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate
PubChem CID121373988
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1nc(Sc2ccccc2)nc(Sc2ccccc2)n1
InChIInChI=1S/C20H17N3O3S2/c1-2-17(24)25-13-14-26-18-21-19(27-15-9-5-3-6-10-15)23-20(22-18)28-16-11-7-4-8-12-16/h2-12H,1,13-14H2
InChIKeyDUZMIAARYLECMJ-UHFFFAOYSA-N
XLogP4.28
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
3-[4,6-bis(2-prop-2-enoyloxyethoxy)-1,3,5-triazin-2-yl]propyl prop-2-enoate
CID 158251323
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
methyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 174741391
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
2-quinoxalin-2-yloxyethyl prop-2-enoate
CID 59502779
2-[2-(2-hydroxyethoxy)phenoxy]ethyl prop-2-enoate
CID 147852586
[4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate
CID 155065687
4-[[4-naphthalen-1-yloxy-6-(4-prop-2-enoyloxybutoxy)-1,3,5-triazin-2-yl]oxy]butyl prop-2-enoate
CID 118672397
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-[diphenyl(2-prop-2-enoyloxyethyl)silyl]ethyl prop-2-enoate
CID 155652880
2-hydroxy-3-(2-prop-2-enoyloxyethoxy)naphthalene-1-carboxylic acid
CID 22348600

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate?
The IUPAC name of 2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate (CID 121373988) is 2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1nc(Sc2ccccc2)nc(Sc2ccccc2)n1.
What is the InChIKey of 2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate?
The InChIKey is DUZMIAARYLECMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-2-17(24)25-13-14-26-18-21-19(27-15-9-5-3-6-10-15)23-20(22-18)28-16-11-7-4-8-12-16/h2-12H,1,13-14H2.
What are the key properties of 2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate?
2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate has a molecular weight of 411.51 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate is sourced from PubChem (CID 121373988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).