2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid

C6H7ClN2O2S — CID 107782758

IUPAC2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
SMILESO=C(O)C(Cl)CSc1ncc[nH]1
InChIInChI=1S/C6H7ClN2O2S/c7-4(5(10)11)3-12-6-8-1-2-9-6/h1-2,4H,3H2,(H,8,9)(H,10,11)
InChIKeyCOWXDPLMSXHINK-UHFFFAOYSA-N
MW206.65 g/mol
LogP1.19
Rot. Bonds4

About 2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid

2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid (PubChem CID 107782758) has the molecular formula C6H7ClN2O2S and a molecular weight of 206.65 g/mol. Its IUPAC name is 2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
PubChem CID107782758
Molecular FormulaC6H7ClN2O2S
Molecular Weight206.65 g/mol
Exact Mass205.99
IUPAC Name2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
SMILESO=C(O)C(Cl)CSc1ncc[nH]1
InChIInChI=1S/C6H7ClN2O2S/c7-4(5(10)11)3-12-6-8-1-2-9-6/h1-2,4H,3H2,(H,8,9)(H,10,11)
InChIKeyCOWXDPLMSXHINK-UHFFFAOYSA-N
XLogP1.19
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carboxymethylmercaptoimidazole
CID 68989223
3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid
CID 107778994
4,4,4-trifluoro-3-(1H-imidazol-2-ylsulfanyl)butanoic acid
CID 107782737
2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid
CID 121602995
2,2-difluoro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
CID 165466466
1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-ol
CID 9990169
3-(1H-imidazol-2-ylsulfanyl)propanoic acid
CID 19699522
1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-one
CID 19831254
2-(1H-imidazol-2-yldisulfanyl)acetic acid
CID 20579245
2-(1H-imidazol-2-ylsulfinyl)acetic acid
CID 23335743
(2S)-1-chloro-3-(1H-imidazol-2-ylsulfanyl)propan-2-ol
CID 67702489
2-chloroacetic acid;1H-imidazole
CID 118194708

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid?
The IUPAC name of 2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid (CID 107782758) is 2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid is O=C(O)C(Cl)CSc1ncc[nH]1.
What is the InChIKey of 2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid?
The InChIKey is COWXDPLMSXHINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2S/c7-4(5(10)11)3-12-6-8-1-2-9-6/h1-2,4H,3H2,(H,8,9)(H,10,11).
What are the key properties of 2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid?
2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid has a molecular weight of 206.65 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 107782758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).