1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole

C27H22N2S2 — CID 21323719

IUPAC1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole
SMILESc1ccc(SC(Cn2ccnc2)(Sc2ccccc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C27H22N2S2/c1-3-12-23(13-4-1)30-27(20-29-19-18-28-21-29,31-24-14-5-2-6-15-24)26-17-9-11-22-10-7-8-16-25(22)26/h1-19,21H,20H2
InChIKeyNTEANBFSWYUJQR-UHFFFAOYSA-N
MW438.62 g/mol
LogP7.47
Rot. Bonds7

About 1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole

1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole (PubChem CID 21323719) has the molecular formula C27H22N2S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole.

Molecular Properties

Compound Name1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole
PubChem CID21323719
Molecular FormulaC27H22N2S2
Molecular Weight438.62 g/mol
Exact Mass438.12
IUPAC Name1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole
SMILESc1ccc(SC(Cn2ccnc2)(Sc2ccccc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C27H22N2S2/c1-3-12-23(13-4-1)30-27(20-29-19-18-28-21-29,31-24-14-5-2-6-15-24)26-17-9-11-22-10-7-8-16-25(22)26/h1-19,21H,20H2
InChIKeyNTEANBFSWYUJQR-UHFFFAOYSA-N
XLogP7.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 57.47
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-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole?
The IUPAC name of 1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole (CID 21323719) is 1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole.
What is the SMILES notation for 1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole?
The canonical SMILES for 1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole is c1ccc(SC(Cn2ccnc2)(Sc2ccccc2)c2cccc3ccccc23)cc1.
What is the InChIKey of 1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole?
The InChIKey is NTEANBFSWYUJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2S2/c1-3-12-23(13-4-1)30-27(20-29-19-18-28-21-29,31-24-14-5-2-6-15-24)26-17-9-11-22-10-7-8-16-25(22)26/h1-19,21H,20H2.
What are the key properties of 1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole?
1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole has a molecular weight of 438.62 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-naphthalen-1-yl-2,2-bis(phenylsulfanyl)ethyl]imidazole is sourced from PubChem (CID 21323719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).