2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium

C14H22ClNO5S — CID 2849014

IUPAC2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])CSc1ccc(Cl)cc1.OCC[NH+](CCO)CCO
InChIInChI=1S/C8H7ClO2S.C6H15NO3/c9-6-1-3-7(4-2-6)12-5-8(10)11;8-4-1-7(2-5-9)3-6-10/h1-4H,5H2,(H,10,11);8-10H,1-6H2
InChIKeyIEGHVFIILRSZEG-UHFFFAOYSA-N
MW351.85 g/mol
LogP-1.97
Rot. Bonds9

About 2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium

2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium (PubChem CID 2849014) has the molecular formula C14H22ClNO5S and a molecular weight of 351.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium
PubChem CID2849014
Molecular FormulaC14H22ClNO5S
Molecular Weight351.85 g/mol
Exact Mass351.09
IUPAC Name2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])CSc1ccc(Cl)cc1.OCC[NH+](CCO)CCO
InChIInChI=1S/C8H7ClO2S.C6H15NO3/c9-6-1-3-7(4-2-6)12-5-8(10)11;8-4-1-7(2-5-9)3-6-10/h1-4H,5H2,(H,10,11);8-10H,1-6H2
InChIKeyIEGHVFIILRSZEG-UHFFFAOYSA-N
XLogP-1.97
TPSA105.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium?
The IUPAC name of 2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium (CID 2849014) is 2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium is O=C([O-])CSc1ccc(Cl)cc1.OCC[NH+](CCO)CCO.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium?
The InChIKey is IEGHVFIILRSZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2S.C6H15NO3/c9-6-1-3-7(4-2-6)12-5-8(10)11;8-4-1-7(2-5-9)3-6-10/h1-4H,5H2,(H,10,11);8-10H,1-6H2.
What are the key properties of 2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium?
2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium has a molecular weight of 351.85 g/mol, XLogP of -1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 2849014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).