Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate

Name: Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₂N₂O₂S — CID 134910301

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate

SMILESCOC(=O)c1cn(-c2ccccc2)c(SC)n1

InChIInChI=1S/C12H12N2O2S/c1-16-11(15)10-8-14(12(13-10)17-2)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKeyIJMIUHAKVHTXKM-UHFFFAOYSA-N

MW248.31 g/mol

LogP2.38

Rot. Bonds3

About Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate

Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate (PubChem CID 134910301) has the molecular formula C₁₂H₁₂N₂O₂S and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name	Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate
PubChem CID	134910301
Molecular Formula	C₁₂H₁₂N₂O₂S
Molecular Weight	248.31 g/mol
Exact Mass	248.06
IUPAC Name	methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate
SMILES	COC(=O)c1cn(-c2ccccc2)c(SC)n1
InChI	InChI=1S/C12H12N2O2S/c1-16-11(15)10-8-14(12(13-10)17-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey	IJMIUHAKVHTXKM-UHFFFAOYSA-N
XLogP	2.38
TPSA	44.12 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.31
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate?

The IUPAC name of Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate (CID 134910301) is methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate.

What is the SMILES notation for Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate?

The canonical SMILES for Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate is COC(=O)c1cn(-c2ccccc2)c(SC)n1.

What is the InChIKey of Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate?

The InChIKey is IJMIUHAKVHTXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-11(15)10-8-14(12(13-10)17-2)9-6-4-3-5-7-9/h3-8H,1-2H3.

What are the key properties of Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate?

Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate has a molecular weight of 248.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate is sourced from PubChem (CID 134910301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 134910301 — identifiers, structure, computed properties (public domain)

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