3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid

C11H11Cl2NO3S — CID 65317815

IUPAC3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid
SMILESO=CNC(CSCc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl2NO3S/c12-8-1-2-9(13)7(3-8)4-18-5-10(11(16)17)14-6-15/h1-3,6,10H,4-5H2,(H,14,15)(H,16,17)
InChIKeyNWQPQHGCYXMJBY-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.43
Rot. Bonds7

About 3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid

3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid (PubChem CID 65317815) has the molecular formula C11H11Cl2NO3S and a molecular weight of 308.19 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid
PubChem CID65317815
Molecular FormulaC11H11Cl2NO3S
Molecular Weight308.19 g/mol
Exact Mass306.98
IUPAC Name3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid
SMILESO=CNC(CSCc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl2NO3S/c12-8-1-2-9(13)7(3-8)4-18-5-10(11(16)17)14-6-15/h1-3,6,10H,4-5H2,(H,14,15)(H,16,17)
InChIKeyNWQPQHGCYXMJBY-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid
CID 106994686
3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid
CID 102876891
4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid
CID 79555853
3-[(2,5-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 84585786
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid
CID 116519545
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138
2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650449
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 64916884
2-[(2,5-dichlorophenyl)methylamino]pentanoic acid
CID 65316981

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid?
The IUPAC name of 3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid (CID 65317815) is 3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid is O=CNC(CSCc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid?
The InChIKey is NWQPQHGCYXMJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3S/c12-8-1-2-9(13)7(3-8)4-18-5-10(11(16)17)14-6-15/h1-3,6,10H,4-5H2,(H,14,15)(H,16,17).
What are the key properties of 3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid?
3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid has a molecular weight of 308.19 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid is sourced from PubChem (CID 65317815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).