2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole

C14H16N2O2S2 — CID 36834495

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole
SMILESO=S(=O)(CCSc1nccn1C1CC1)c1ccccc1
InChIInChI=1S/C14H16N2O2S2/c17-20(18,13-4-2-1-3-5-13)11-10-19-14-15-8-9-16(14)12-6-7-12/h1-5,8-9,12H,6-7,10-11H2
InChIKeyJIHWXEGDIJABIZ-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.78
Rot. Bonds6

About 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole

2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole (PubChem CID 36834495) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole
PubChem CID36834495
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole
SMILESO=S(=O)(CCSc1nccn1C1CC1)c1ccccc1
InChIInChI=1S/C14H16N2O2S2/c17-20(18,13-4-2-1-3-5-13)11-10-19-14-15-8-9-16(14)12-6-7-12/h1-5,8-9,12H,6-7,10-11H2
InChIKeyJIHWXEGDIJABIZ-UHFFFAOYSA-N
XLogP2.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole (CID 36834495) is 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole is O=S(=O)(CCSc1nccn1C1CC1)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole?
The InChIKey is JIHWXEGDIJABIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c17-20(18,13-4-2-1-3-5-13)11-10-19-14-15-8-9-16(14)12-6-7-12/h1-5,8-9,12H,6-7,10-11H2.
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole?
2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole has a molecular weight of 308.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropylimidazole is sourced from PubChem (CID 36834495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).