ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate

C7H10N2O2S — CID 154344836

IUPACethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate
SMILESCCOC(=O)Sc1ncc(C)[nH]1
InChIInChI=1S/C7H10N2O2S/c1-3-11-7(10)12-6-8-4-5(2)9-6/h4H,3H2,1-2H3,(H,8,9)
InChIKeyHLNPPWFKUGTTDM-UHFFFAOYSA-N
MW186.24 g/mol
LogP1.97
Rot. Bonds2

About ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate

ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate (PubChem CID 154344836) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate.

Molecular Properties

Compound Nameethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate
PubChem CID154344836
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Nameethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate
SMILESCCOC(=O)Sc1ncc(C)[nH]1
InChIInChI=1S/C7H10N2O2S/c1-3-11-7(10)12-6-8-4-5(2)9-6/h4H,3H2,1-2H3,(H,8,9)
InChIKeyHLNPPWFKUGTTDM-UHFFFAOYSA-N
XLogP1.97
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[5-(trifluoromethyl)-1H-imidazol-2-yl]carbamate
CID 174518870
2-(2-methoxyethyl)-5-methyl-1H-imidazole
CID 15098357
Methylcarbethoxythioimidazol
CID 129643796
Methylnitrothioimidazole
CID 129670624
4-methyl-2-thiocyanato-1H-imidazole
CID 24973133
(5-methyl-1H-imidazol-2-yl)sulfonylmethanol
CID 19030999
(5-methyl-1H-imidazol-2-yl)sulfanylmethanol
CID 19031058
(2-ethylsulfanyl-1H-imidazol-5-yl)methanethiol
CID 20623529
5-Methyl-2-(methylthio)-1H-imidazole
CID 20706787
acetic acid;5-methyl-1H-imidazol-2-amine
CID 21279803
acetic acid;5-methyl-1H-imidazole
CID 21388918
(5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid
CID 54205318

Frequently Asked Questions

What is the IUPAC name of ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate?
The IUPAC name of ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate (CID 154344836) is ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate.
What is the SMILES notation for ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate?
The canonical SMILES for ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate is CCOC(=O)Sc1ncc(C)[nH]1.
What is the InChIKey of ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate?
The InChIKey is HLNPPWFKUGTTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-3-11-7(10)12-6-8-4-5(2)9-6/h4H,3H2,1-2H3,(H,8,9).
What are the key properties of ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate?
ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate has a molecular weight of 186.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5-methyl-1H-imidazol-2-yl)sulfanylformate is sourced from PubChem (CID 154344836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).