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

C15H11Cl6N3OS — CID 174965769

IUPAC2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid
SMILESCCC(C(=O)S)c1cccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C15H11Cl6N3OS/c1-2-9(11(25)26)7-4-3-5-8(6-7)10-22-12(14(16,17)18)24-13(23-10)15(19,20)21/h3-6,9H,2H2,1H3,(H,25,26)
InChIKeyQSKWKXCPKAKZPS-UHFFFAOYSA-N
MW494.06 g/mol
LogP6.14
Rot. Bonds4

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

2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid (PubChem CID 174965769) has the molecular formula C15H11Cl6N3OS and a molecular weight of 494.06 g/mol. Its IUPAC name is 2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid.

Molecular Properties

Compound Name2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid
PubChem CID174965769
Molecular FormulaC15H11Cl6N3OS
Molecular Weight494.06 g/mol
Exact Mass490.88
IUPAC Name2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid
SMILESCCC(C(=O)S)c1cccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C15H11Cl6N3OS/c1-2-9(11(25)26)7-4-3-5-8(6-7)10-22-12(14(16,17)18)24-13(23-10)15(19,20)21/h3-6,9H,2H2,1H3,(H,25,26)
InChIKeyQSKWKXCPKAKZPS-UHFFFAOYSA-N
XLogP6.14
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 14572905
2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid
CID 89198463
2-(3-sulfanylphenyl)butanoic acid
CID 22341621
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate
CID 57135003
2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 89227954
4-hydroxybenzamide;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 87919709
3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid
CID 159011649
2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid
CID 162172105
chloromethane;bis(2-[4-(2-phenylethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)
CID 161153571
N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
CID 118250230
(2S)-N,N-diethyl-2-(3-pyrimidin-2-ylphenyl)propanamide
CID 139148668
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline
CID 59592160

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid?
The IUPAC name of 2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid (CID 174965769) is 2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid.
What is the SMILES notation for 2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid?
The canonical SMILES for 2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid is CCC(C(=O)S)c1cccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid?
The InChIKey is QSKWKXCPKAKZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl6N3OS/c1-2-9(11(25)26)7-4-3-5-8(6-7)10-22-12(14(16,17)18)24-13(23-10)15(19,20)21/h3-6,9H,2H2,1H3,(H,25,26).
What are the key properties of 2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid?
2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid has a molecular weight of 494.06 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]butanethioic S-acid is sourced from PubChem (CID 174965769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).