2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate

C8H12N2O2S — CID 16741814

IUPAC2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1ccn(C)c1=S
InChIInChI=1S/C8H12N2O2S/c1-7(11)12-6-5-10-4-3-9(2)8(10)13/h3-4H,5-6H2,1-2H3
InChIKeySHSMQQGAQCYBHV-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.12
Rot. Bonds3

About 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate

2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate (PubChem CID 16741814) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate
PubChem CID16741814
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate
SMILESCC(=O)OCCn1ccn(C)c1=S
InChIInChI=1S/C8H12N2O2S/c1-7(11)12-6-5-10-4-3-9(2)8(10)13/h3-4H,5-6H2,1-2H3
InChIKeySHSMQQGAQCYBHV-UHFFFAOYSA-N
XLogP1.12
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate?
The IUPAC name of 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate (CID 16741814) is 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate.
What is the SMILES notation for 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate?
The canonical SMILES for 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate is CC(=O)OCCn1ccn(C)c1=S.
What is the InChIKey of 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate?
The InChIKey is SHSMQQGAQCYBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-7(11)12-6-5-10-4-3-9(2)8(10)13/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate?
2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate has a molecular weight of 200.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-sulfanylideneimidazol-1-yl)ethyl acetate is sourced from PubChem (CID 16741814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).