3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid

C7H8N2O2S — CID 70097843

IUPAC3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESCc1cnc(SC=CC(=O)O)[nH]1
InChIInChI=1S/C7H8N2O2S/c1-5-4-8-7(9-5)12-3-2-6(10)11/h2-4H,1H3,(H,8,9)(H,10,11)
InChIKeyNYNBFMMZCKVISC-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.41
Rot. Bonds3

About 3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid

3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid (PubChem CID 70097843) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid
PubChem CID70097843
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESCc1cnc(SC=CC(=O)O)[nH]1
InChIInChI=1S/C7H8N2O2S/c1-5-4-8-7(9-5)12-3-2-6(10)11/h2-4H,1H3,(H,8,9)(H,10,11)
InChIKeyNYNBFMMZCKVISC-UHFFFAOYSA-N
XLogP1.41
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.41
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 3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of 3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid (CID 70097843) is 3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for 3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for 3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid is Cc1cnc(SC=CC(=O)O)[nH]1.
What is the InChIKey of 3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is NYNBFMMZCKVISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-5-4-8-7(9-5)12-3-2-6(10)11/h2-4H,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid?
3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 184.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 70097843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).