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

C11H14N4O5S2 — CID 163198559

IUPAC2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(SCC(=O)O)nc(N2CCOCC2)n1
InChIInChI=1S/C11H14N4O5S2/c16-7(17)5-21-10-12-9(15-1-3-20-4-2-15)13-11(14-10)22-6-8(18)19/h1-6H2,(H,16,17)(H,18,19)
InChIKeyRICMBTNMSDMSHW-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.06
Rot. Bonds7

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

2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid (PubChem CID 163198559) has the molecular formula C11H14N4O5S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid
PubChem CID163198559
Molecular FormulaC11H14N4O5S2
Molecular Weight346.39 g/mol
Exact Mass346.04
IUPAC Name2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(SCC(=O)O)nc(N2CCOCC2)n1
InChIInChI=1S/C11H14N4O5S2/c16-7(17)5-21-10-12-9(15-1-3-20-4-2-15)13-11(14-10)22-6-8(18)19/h1-6H2,(H,16,17)(H,18,19)
InChIKeyRICMBTNMSDMSHW-UHFFFAOYSA-N
XLogP0.06
TPSA125.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid (CID 163198559) is 2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(SCC(=O)O)nc(N2CCOCC2)n1.
What is the InChIKey of 2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The InChIKey is RICMBTNMSDMSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S2/c16-7(17)5-21-10-12-9(15-1-3-20-4-2-15)13-11(14-10)22-6-8(18)19/h1-6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid has a molecular weight of 346.39 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethylsulfanyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 163198559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).