1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride

C17H19ClN2S2 — CID 3054126

IUPAC1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride
SMILESCSC(Cn1ccnc1)(SC)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C17H18N2S2.ClH/c1-20-17(21-2,12-19-10-9-18-13-19)16-8-7-14-5-3-4-6-15(14)11-16;/h3-11,13H,12H2,1-2H3;1H
InChIKeyCNCFWUYGCFRBPX-UHFFFAOYSA-N
MW350.94 g/mol
LogP5.04
Rot. Bonds5

About 1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride

1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride (PubChem CID 3054126) has the molecular formula C17H19ClN2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride
PubChem CID3054126
Molecular FormulaC17H19ClN2S2
Molecular Weight350.94 g/mol
Exact Mass350.07
IUPAC Name1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride
SMILESCSC(Cn1ccnc1)(SC)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C17H18N2S2.ClH/c1-20-17(21-2,12-19-10-9-18-13-19)16-8-7-14-5-3-4-6-15(14)11-16;/h3-11,13H,12H2,1-2H3;1H
InChIKeyCNCFWUYGCFRBPX-UHFFFAOYSA-N
XLogP5.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.94
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride?
The IUPAC name of 1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride (CID 3054126) is 1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride?
The canonical SMILES for 1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride is CSC(Cn1ccnc1)(SC)c1ccc2ccccc2c1.Cl.
What is the InChIKey of 1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride?
The InChIKey is CNCFWUYGCFRBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2.ClH/c1-20-17(21-2,12-19-10-9-18-13-19)16-8-7-14-5-3-4-6-15(14)11-16;/h3-11,13H,12H2,1-2H3;1H.
What are the key properties of 1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride?
1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride has a molecular weight of 350.94 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(methylsulfanyl)-2-naphthalen-2-ylethyl]imidazole;hydrochloride is sourced from PubChem (CID 3054126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).