2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium

C15H25NO5S — CID 2848696

IUPAC2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium
SMILESCc1ccccc1SCC(=O)[O-].OCC[NH+](CCO)CCO
InChIInChI=1S/C9H10O2S.C6H15NO3/c1-7-4-2-3-5-8(7)12-6-9(10)11;8-4-1-7(2-5-9)3-6-10/h2-5H,6H2,1H3,(H,10,11);8-10H,1-6H2
InChIKeyQGBWLJPZSSTDQE-UHFFFAOYSA-N
MW331.43 g/mol
LogP-2.31
Rot. Bonds9

About 2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium

2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium (PubChem CID 2848696) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium
PubChem CID2848696
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Name2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium
SMILESCc1ccccc1SCC(=O)[O-].OCC[NH+](CCO)CCO
InChIInChI=1S/C9H10O2S.C6H15NO3/c1-7-4-2-3-5-8(7)12-6-9(10)11;8-4-1-7(2-5-9)3-6-10/h2-5H,6H2,1H3,(H,10,11);8-10H,1-6H2
InChIKeyQGBWLJPZSSTDQE-UHFFFAOYSA-N
XLogP-2.31
TPSA105.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 5-2.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium?
The IUPAC name of 2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium (CID 2848696) is 2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium.
What is the SMILES notation for 2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium?
The canonical SMILES for 2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium is Cc1ccccc1SCC(=O)[O-].OCC[NH+](CCO)CCO.
What is the InChIKey of 2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium?
The InChIKey is QGBWLJPZSSTDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S.C6H15NO3/c1-7-4-2-3-5-8(7)12-6-9(10)11;8-4-1-7(2-5-9)3-6-10/h2-5H,6H2,1H3,(H,10,11);8-10H,1-6H2.
What are the key properties of 2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium?
2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium has a molecular weight of 331.43 g/mol, XLogP of -2.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 2848696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).