4-benzylsulfanyl-1-methylimidazole

C11H12N2S — CID 19810957

IUPAC4-benzylsulfanyl-1-methylimidazole
SMILESCn1cnc(SCc2ccccc2)c1
InChIInChI=1S/C11H12N2S/c1-13-7-11(12-9-13)14-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyXGQARJDDTCGGRJ-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.71
Rot. Bonds3

About 4-benzylsulfanyl-1-methylimidazole

4-benzylsulfanyl-1-methylimidazole (PubChem CID 19810957) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-methylimidazole.

Molecular Properties

Compound Name4-benzylsulfanyl-1-methylimidazole
PubChem CID19810957
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name4-benzylsulfanyl-1-methylimidazole
SMILESCn1cnc(SCc2ccccc2)c1
InChIInChI=1S/C11H12N2S/c1-13-7-11(12-9-13)14-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyXGQARJDDTCGGRJ-UHFFFAOYSA-N
XLogP2.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-methylimidazole?
The IUPAC name of 4-benzylsulfanyl-1-methylimidazole (CID 19810957) is 4-benzylsulfanyl-1-methylimidazole.
What is the SMILES notation for 4-benzylsulfanyl-1-methylimidazole?
The canonical SMILES for 4-benzylsulfanyl-1-methylimidazole is Cn1cnc(SCc2ccccc2)c1.
What is the InChIKey of 4-benzylsulfanyl-1-methylimidazole?
The InChIKey is XGQARJDDTCGGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-13-7-11(12-9-13)14-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3.
What are the key properties of 4-benzylsulfanyl-1-methylimidazole?
4-benzylsulfanyl-1-methylimidazole has a molecular weight of 204.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-methylimidazole is sourced from PubChem (CID 19810957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).