3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid

C9H9Cl2NO2S — CID 64695273

IUPAC3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid
SMILESNCC(Sc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C9H9Cl2NO2S/c10-5-1-2-6(11)7(3-5)15-8(4-12)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKeySPVWRUDXIAKMBU-UHFFFAOYSA-N
MW266.15 g/mol
LogP2.50
Rot. Bonds4

About 3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid

3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid (PubChem CID 64695273) has the molecular formula C9H9Cl2NO2S and a molecular weight of 266.15 g/mol. Its IUPAC name is 3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid
PubChem CID64695273
Molecular FormulaC9H9Cl2NO2S
Molecular Weight266.15 g/mol
Exact Mass264.97
IUPAC Name3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid
SMILESNCC(Sc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C9H9Cl2NO2S/c10-5-1-2-6(11)7(3-5)15-8(4-12)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKeySPVWRUDXIAKMBU-UHFFFAOYSA-N
XLogP2.50
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2,5-dichlorophenyl)sulfanylpentanoate
CID 83038841
2-(2,5-dichlorophenyl)sulfanylbutanehydrazide
CID 63582266
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
2-(2,5-dichlorophenyl)sulfanylpentan-3-one
CID 60975325
N-(1-aminopropan-2-yl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide;hydrochloride
CID 119582804
(2S)-3-amino-2-(2,5-dichlorophenoxy)propanoic acid;hydrochloride
CID 68946272
1-(4-chlorophenyl)-2-(2,5-dichlorophenyl)sulfanylpropan-1-one
CID 43414073
N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119497529
2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid
CID 69267638
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
CID 83194055

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid (CID 64695273) is 3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid is NCC(Sc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid?
The InChIKey is SPVWRUDXIAKMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2S/c10-5-1-2-6(11)7(3-5)15-8(4-12)9(13)14/h1-3,8H,4,12H2,(H,13,14).
What are the key properties of 3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid?
3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid has a molecular weight of 266.15 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,5-dichlorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 64695273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).