2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid

C6H6ClN3O3S — CID 62859304

IUPAC2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid
SMILESCOc1nc(Cl)nc(SCC(=O)O)n1
InChIInChI=1S/C6H6ClN3O3S/c1-13-5-8-4(7)9-6(10-5)14-2-3(11)12/h2H2,1H3,(H,11,12)
InChIKeyXDZPIEQZBYZOIK-UHFFFAOYSA-N
MW235.65 g/mol
LogP0.71
Rot. Bonds4

About 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid

2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid (PubChem CID 62859304) has the molecular formula C6H6ClN3O3S and a molecular weight of 235.65 g/mol. Its IUPAC name is 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid
PubChem CID62859304
Molecular FormulaC6H6ClN3O3S
Molecular Weight235.65 g/mol
Exact Mass234.98
IUPAC Name2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid
SMILESCOc1nc(Cl)nc(SCC(=O)O)n1
InChIInChI=1S/C6H6ClN3O3S/c1-13-5-8-4(7)9-6(10-5)14-2-3(11)12/h2H2,1H3,(H,11,12)
InChIKeyXDZPIEQZBYZOIK-UHFFFAOYSA-N
XLogP0.71
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid (CID 62859304) is 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid is COc1nc(Cl)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid?
The InChIKey is XDZPIEQZBYZOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O3S/c1-13-5-8-4(7)9-6(10-5)14-2-3(11)12/h2H2,1H3,(H,11,12).
What are the key properties of 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid?
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid has a molecular weight of 235.65 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 62859304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).