2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid

C10H5Cl2N3O2S — CID 46179703

IUPAC2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C10H5Cl2N3O2S/c11-8-13-9(12)15-10(14-8)18-6-4-2-1-3-5(6)7(16)17/h1-4H,(H,16,17)
InChIKeyGJJICHFPKUIQAZ-UHFFFAOYSA-N
MW302.14 g/mol
LogP3.03
Rot. Bonds3

About 2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid

2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid (PubChem CID 46179703) has the molecular formula C10H5Cl2N3O2S and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
PubChem CID46179703
Molecular FormulaC10H5Cl2N3O2S
Molecular Weight302.14 g/mol
Exact Mass300.95
IUPAC Name2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1Sc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C10H5Cl2N3O2S/c11-8-13-9(12)15-10(14-8)18-6-4-2-1-3-5(6)7(16)17/h1-4H,(H,16,17)
InChIKeyGJJICHFPKUIQAZ-UHFFFAOYSA-N
XLogP3.03
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid (CID 46179703) is 2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid is O=C(O)c1ccccc1Sc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
The InChIKey is GJJICHFPKUIQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2N3O2S/c11-8-13-9(12)15-10(14-8)18-6-4-2-1-3-5(6)7(16)17/h1-4H,(H,16,17).
What are the key properties of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid has a molecular weight of 302.14 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 46179703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).