[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid

C13H7Cl6N3O2S — CID 123622440

IUPAC[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid
SMILESO=C(O)SCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H7Cl6N3O2S/c14-12(15,16)9-20-8(21-10(22-9)13(17,18)19)7-3-1-6(2-4-7)5-25-11(23)24/h1-4H,5H2,(H,23,24)
InChIKeySTFMXVMWMPAZAK-UHFFFAOYSA-N
MW482.00 g/mol
LogP6.10
Rot. Bonds3

About [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid

[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid (PubChem CID 123622440) has the molecular formula C13H7Cl6N3O2S and a molecular weight of 482.00 g/mol. Its IUPAC name is [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid.

Molecular Properties

Compound Name[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid
PubChem CID123622440
Molecular FormulaC13H7Cl6N3O2S
Molecular Weight482.00 g/mol
Exact Mass478.84
IUPAC Name[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid
SMILESO=C(O)SCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H7Cl6N3O2S/c14-12(15,16)9-20-8(21-10(22-9)13(17,18)19)7-3-1-6(2-4-7)5-25-11(23)24/h1-4H,5H2,(H,23,24)
InChIKeySTFMXVMWMPAZAK-UHFFFAOYSA-N
XLogP6.10
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid?
The IUPAC name of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid (CID 123622440) is [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid.
What is the SMILES notation for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid?
The canonical SMILES for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid is O=C(O)SCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid?
The InChIKey is STFMXVMWMPAZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl6N3O2S/c14-12(15,16)9-20-8(21-10(22-9)13(17,18)19)7-3-1-6(2-4-7)5-25-11(23)24/h1-4H,5H2,(H,23,24).
What are the key properties of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid?
[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid has a molecular weight of 482.00 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid is sourced from PubChem (CID 123622440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).