2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid

C13H13Cl2NO2S — CID 79274387

IUPAC2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CCSc1cc(Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C13H13Cl2NO2S/c1-2-5-16(9-13(17)18)6-7-19-12-8-10(14)3-4-11(12)15/h1,3-4,8H,5-7,9H2,(H,17,18)
InChIKeyHNDGILSJRCZLEW-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.11
Rot. Bonds7

About 2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid

2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid (PubChem CID 79274387) has the molecular formula C13H13Cl2NO2S and a molecular weight of 318.23 g/mol. Its IUPAC name is 2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid
PubChem CID79274387
Molecular FormulaC13H13Cl2NO2S
Molecular Weight318.23 g/mol
Exact Mass317.00
IUPAC Name2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CCSc1cc(Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C13H13Cl2NO2S/c1-2-5-16(9-13(17)18)6-7-19-12-8-10(14)3-4-11(12)15/h1,3-4,8H,5-7,9H2,(H,17,18)
InChIKeyHNDGILSJRCZLEW-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
CID 60833765
2-[2-(4-chlorophenoxy)ethyl-prop-2-ynylamino]acetic acid
CID 79284499
2-[1-(2,5-dichlorophenyl)ethyl-prop-2-ynylamino]acetic acid
CID 79283695
2-[(3,5-dichlorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283542
2-[2-(2,5-dichlorophenyl)sulfanylethyl-(2-methoxyethyl)amino]ethanol
CID 115613609
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284823
3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid
CID 82330647
N'-[2-(2,5-dichlorophenyl)sulfanylethyl]-N'-methylethane-1,2-diamine
CID 62685895
2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79274065
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 43289949
2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 20989536
(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
CID 83194055

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid (CID 79274387) is 2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid is C#CCN(CCSc1cc(Cl)ccc1Cl)CC(=O)O.
What is the InChIKey of 2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid?
The InChIKey is HNDGILSJRCZLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2S/c1-2-5-16(9-13(17)18)6-7-19-12-8-10(14)3-4-11(12)15/h1,3-4,8H,5-7,9H2,(H,17,18).
What are the key properties of 2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid?
2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid has a molecular weight of 318.23 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dichlorophenyl)sulfanylethyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).