2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid

C8H7Cl2NO2S — CID 117034590

IUPAC2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid
SMILESNC(Sc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C8H7Cl2NO2S/c9-5-2-1-4(3-6(5)10)14-7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKeyWRSRKBPWQYNHJD-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.45
Rot. Bonds3

About 2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid

2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid (PubChem CID 117034590) has the molecular formula C8H7Cl2NO2S and a molecular weight of 252.12 g/mol. Its IUPAC name is 2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid
PubChem CID117034590
Molecular FormulaC8H7Cl2NO2S
Molecular Weight252.12 g/mol
Exact Mass250.96
IUPAC Name2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid
SMILESNC(Sc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C8H7Cl2NO2S/c9-5-2-1-4(3-6(5)10)14-7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKeyWRSRKBPWQYNHJD-UHFFFAOYSA-N
XLogP2.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2-dichloro-4-propan-2-ylsulfanylbenzene
CID 59882028
ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate
CID 83038097
2-(3,4-dichlorophenyl)sulfanylpropanal
CID 165440093
3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 20988590
4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid
CID 82776686
(3,4-dichlorophenyl) thiohypochlorite
CID 12878540
2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83207330
3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
CID 79146704
3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 82802076
2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 114888813
2-chloro-3-(3,4-dichlorophenyl)butanoic acid
CID 83662565
3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid
CID 117034731

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid?
The IUPAC name of 2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid (CID 117034590) is 2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid?
The canonical SMILES for 2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid is NC(Sc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid?
The InChIKey is WRSRKBPWQYNHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2S/c9-5-2-1-4(3-6(5)10)14-7(11)8(12)13/h1-3,7H,11H2,(H,12,13).
What are the key properties of 2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid?
2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid has a molecular weight of 252.12 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid is sourced from PubChem (CID 117034590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).