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

C15H11Cl6N3O2S — CID 175602786

IUPAC4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C15H11Cl6N3O2S/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)8-3-5-9(6-4-8)27-7-1-2-10(25)26/h3-6H,1-2,7H2,(H,25,26)
InChIKeyOIIJZFVANUTRCP-UHFFFAOYSA-N
MW510.06 g/mol
LogP6.15
Rot. Bonds6

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

4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid (PubChem CID 175602786) has the molecular formula C15H11Cl6N3O2S and a molecular weight of 510.06 g/mol. Its IUPAC name is 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid
PubChem CID175602786
Molecular FormulaC15H11Cl6N3O2S
Molecular Weight510.06 g/mol
Exact Mass506.87
IUPAC Name4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C15H11Cl6N3O2S/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)8-3-5-9(6-4-8)27-7-1-2-10(25)26/h3-6H,1-2,7H2,(H,25,26)
InChIKeyOIIJZFVANUTRCP-UHFFFAOYSA-N
XLogP6.15
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid
CID 162172105
[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid
CID 123622440
4-(4-tert-butylphenyl)sulfanylbutanoic acid
CID 20986950
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165392
11-phenylsulfanylundecanoic acid
CID 4109674
9-pyridin-4-ylsulfanylnonanoic acid
CID 139664242
11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid
CID 68913121
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid (CID 175602786) is 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid is O=C(O)CCCSc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid?
The InChIKey is OIIJZFVANUTRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl6N3O2S/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)8-3-5-9(6-4-8)27-7-1-2-10(25)26/h3-6H,1-2,7H2,(H,25,26).
What are the key properties of 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid?
4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid has a molecular weight of 510.06 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 175602786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).