S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate

C15H15N3O3S3 — CID 88558618

IUPACS-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1nc(SC(=O)C(=C)C)nc(SC(=O)C(=C)C)n1
InChIInChI=1S/C15H15N3O3S3/c1-7(2)10(19)22-13-16-14(23-11(20)8(3)4)18-15(17-13)24-12(21)9(5)6/h1,3,5H2,2,4,6H3
InChIKeyQKMSKCNJKCYOIH-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.46
Rot. Bonds6

About S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate

S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate (PubChem CID 88558618) has the molecular formula C15H15N3O3S3 and a molecular weight of 381.50 g/mol. Its IUPAC name is S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate
PubChem CID88558618
Molecular FormulaC15H15N3O3S3
Molecular Weight381.50 g/mol
Exact Mass381.03
IUPAC NameS-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1nc(SC(=O)C(=C)C)nc(SC(=O)C(=C)C)n1
InChIInChI=1S/C15H15N3O3S3/c1-7(2)10(19)22-13-16-14(23-11(20)8(3)4)18-15(17-13)24-12(21)9(5)6/h1,3,5H2,2,4,6H3
InChIKeyQKMSKCNJKCYOIH-UHFFFAOYSA-N
XLogP3.46
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate?
The IUPAC name of S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate (CID 88558618) is S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate is C=C(C)C(=O)Sc1nc(SC(=O)C(=C)C)nc(SC(=O)C(=C)C)n1.
What is the InChIKey of S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate?
The InChIKey is QKMSKCNJKCYOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S3/c1-7(2)10(19)22-13-16-14(23-11(20)8(3)4)18-15(17-13)24-12(21)9(5)6/h1,3,5H2,2,4,6H3.
What are the key properties of S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate?
S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate has a molecular weight of 381.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4,6-bis(2-methylprop-2-enoylsulfanyl)-1,3,5-triazin-2-yl] 2-methylprop-2-enethioate is sourced from PubChem (CID 88558618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).