(E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid

C6H6N2O2S — CID 18002510

IUPAC(E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid
SMILESO=C(O)/C=C/Sc1ncc[nH]1
InChIInChI=1S/C6H6N2O2S/c9-5(10)1-4-11-6-7-2-3-8-6/h1-4H,(H,7,8)(H,9,10)/b4-1+
InChIKeyJFJAOHVZAPGZAW-DAFODLJHSA-N
MW170.19 g/mol
LogP1.10
Rot. Bonds3

About (E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid

(E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid (PubChem CID 18002510) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid
PubChem CID18002510
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name(E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid
SMILESO=C(O)/C=C/Sc1ncc[nH]1
InChIInChI=1S/C6H6N2O2S/c9-5(10)1-4-11-6-7-2-3-8-6/h1-4H,(H,7,8)(H,9,10)/b4-1+
InChIKeyJFJAOHVZAPGZAW-DAFODLJHSA-N
XLogP1.10
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid (CID 18002510) is (E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid is O=C(O)/C=C/Sc1ncc[nH]1.
What is the InChIKey of (E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid?
The InChIKey is JFJAOHVZAPGZAW-DAFODLJHSA-N. The full InChI is InChI=1S/C6H6N2O2S/c9-5(10)1-4-11-6-7-2-3-8-6/h1-4H,(H,7,8)(H,9,10)/b4-1+.
What are the key properties of (E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid?
(E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid has a molecular weight of 170.19 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-2-ylsulfanyl)prop-2-enoic acid is sourced from PubChem (CID 18002510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).