[2-(4-chlorophenyl)sulfanylethylamino] acetate

C10H12ClNO2S — CID 87962725

IUPAC[2-(4-chlorophenyl)sulfanylethylamino] acetate
SMILESCC(=O)ONCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2S/c1-8(13)14-12-6-7-15-10-4-2-9(11)3-5-10/h2-5,12H,6-7H2,1H3
InChIKeyKXLTUAOBIHPHMX-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.50
Rot. Bonds5

About [2-(4-chlorophenyl)sulfanylethylamino] acetate

[2-(4-chlorophenyl)sulfanylethylamino] acetate (PubChem CID 87962725) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is [2-(4-chlorophenyl)sulfanylethylamino] acetate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)sulfanylethylamino] acetate
PubChem CID87962725
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name[2-(4-chlorophenyl)sulfanylethylamino] acetate
SMILESCC(=O)ONCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2S/c1-8(13)14-12-6-7-15-10-4-2-9(11)3-5-10/h2-5,12H,6-7H2,1H3
InChIKeyKXLTUAOBIHPHMX-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)sulfanylethylamino] acetate?
The IUPAC name of [2-(4-chlorophenyl)sulfanylethylamino] acetate (CID 87962725) is [2-(4-chlorophenyl)sulfanylethylamino] acetate.
What is the SMILES notation for [2-(4-chlorophenyl)sulfanylethylamino] acetate?
The canonical SMILES for [2-(4-chlorophenyl)sulfanylethylamino] acetate is CC(=O)ONCCSc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)sulfanylethylamino] acetate?
The InChIKey is KXLTUAOBIHPHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-8(13)14-12-6-7-15-10-4-2-9(11)3-5-10/h2-5,12H,6-7H2,1H3.
What are the key properties of [2-(4-chlorophenyl)sulfanylethylamino] acetate?
[2-(4-chlorophenyl)sulfanylethylamino] acetate has a molecular weight of 245.73 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)sulfanylethylamino] acetate is sourced from PubChem (CID 87962725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).