(1-methylsulfanylimidazol-2-yl) prop-2-enoate

C7H8N2O2S — CID 167435226

IUPAC(1-methylsulfanylimidazol-2-yl) prop-2-enoate
SMILESC=CC(=O)Oc1nccn1SC
InChIInChI=1S/C7H8N2O2S/c1-3-6(10)11-7-8-4-5-9(7)12-2/h3-5H,1H2,2H3
InChIKeyRQUDWXZRWPQEGH-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.10
Rot. Bonds3

About (1-methylsulfanylimidazol-2-yl) prop-2-enoate

(1-methylsulfanylimidazol-2-yl) prop-2-enoate (PubChem CID 167435226) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is (1-methylsulfanylimidazol-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-methylsulfanylimidazol-2-yl) prop-2-enoate
PubChem CID167435226
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name(1-methylsulfanylimidazol-2-yl) prop-2-enoate
SMILESC=CC(=O)Oc1nccn1SC
InChIInChI=1S/C7H8N2O2S/c1-3-6(10)11-7-8-4-5-9(7)12-2/h3-5H,1H2,2H3
InChIKeyRQUDWXZRWPQEGH-UHFFFAOYSA-N
XLogP1.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909
(2-fluoro-3-pyridinyl) prop-2-enoate
CID 174653164
(2-fluoropyrimidin-4-yl) prop-2-enoate
CID 170562816
dimethylamino prop-2-enoate
CID 20697927
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086
(2-imidazo[1,2-a]pyridin-2-ylphenyl) prop-2-enoate
CID 172740674
quinolin-4-yl prop-2-enoate
CID 59502728
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] prop-2-enoate
CID 155279972
(3,5-ditert-butylphenyl) prop-2-enoate
CID 46835728
2-methyl-1-(2-methylimidazol-1-yl)prop-2-en-1-one
CID 19895249
(4-hydroxyphenyl) prop-2-enoate;methoxymethane
CID 67882332
[2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate
CID 18714384

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfanylimidazol-2-yl) prop-2-enoate?
The IUPAC name of (1-methylsulfanylimidazol-2-yl) prop-2-enoate (CID 167435226) is (1-methylsulfanylimidazol-2-yl) prop-2-enoate.
What is the SMILES notation for (1-methylsulfanylimidazol-2-yl) prop-2-enoate?
The canonical SMILES for (1-methylsulfanylimidazol-2-yl) prop-2-enoate is C=CC(=O)Oc1nccn1SC.
What is the InChIKey of (1-methylsulfanylimidazol-2-yl) prop-2-enoate?
The InChIKey is RQUDWXZRWPQEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-3-6(10)11-7-8-4-5-9(7)12-2/h3-5H,1H2,2H3.
What are the key properties of (1-methylsulfanylimidazol-2-yl) prop-2-enoate?
(1-methylsulfanylimidazol-2-yl) prop-2-enoate has a molecular weight of 184.22 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfanylimidazol-2-yl) prop-2-enoate is sourced from PubChem (CID 167435226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).