methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate

C8H12N2O2S — CID 65127873

IUPACmethyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate
SMILESCCSCc1ncc(C(=O)OC)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-3-13-5-7-9-4-6(10-7)8(11)12-2/h4H,3,5H2,1-2H3,(H,9,10)
InChIKeyBMSRRMIOFHTMEI-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.45
Rot. Bonds4

About methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate

methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate (PubChem CID 65127873) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate
PubChem CID65127873
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Namemethyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate
SMILESCCSCc1ncc(C(=O)OC)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-3-13-5-7-9-4-6(10-7)8(11)12-2/h4H,3,5H2,1-2H3,(H,9,10)
InChIKeyBMSRRMIOFHTMEI-UHFFFAOYSA-N
XLogP1.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate (CID 65127873) is methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate is CCSCc1ncc(C(=O)OC)[nH]1.
What is the InChIKey of methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate?
The InChIKey is BMSRRMIOFHTMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-13-5-7-9-4-6(10-7)8(11)12-2/h4H,3,5H2,1-2H3,(H,9,10).
What are the key properties of methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate?
methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 65127873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).