2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole

C22H34N6S3 — CID 102578822

IUPAC2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole
SMILESCC(C)(C)n1ccnc1SC(Sc1nccn1C(C)(C)C)Sc1nccn1C(C)(C)C
InChIInChI=1S/C22H34N6S3/c1-20(2,3)26-13-10-23-16(26)29-19(30-17-24-11-14-27(17)21(4,5)6)31-18-25-12-15-28(18)22(7,8)9/h10-15,19H,1-9H3
InChIKeyAUHFURLYEYTWTF-UHFFFAOYSA-N
MW478.76 g/mol
LogP6.50
Rot. Bonds6

About 2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole

2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole (PubChem CID 102578822) has the molecular formula C22H34N6S3 and a molecular weight of 478.76 g/mol. Its IUPAC name is 2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole.

Molecular Properties

Compound Name2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole
PubChem CID102578822
Molecular FormulaC22H34N6S3
Molecular Weight478.76 g/mol
Exact Mass478.20
IUPAC Name2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole
SMILESCC(C)(C)n1ccnc1SC(Sc1nccn1C(C)(C)C)Sc1nccn1C(C)(C)C
InChIInChI=1S/C22H34N6S3/c1-20(2,3)26-13-10-23-16(26)29-19(30-17-24-11-14-27(17)21(4,5)6)31-18-25-12-15-28(18)22(7,8)9/h10-15,19H,1-9H3
InChIKeyAUHFURLYEYTWTF-UHFFFAOYSA-N
XLogP6.50
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole?
The IUPAC name of 2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole (CID 102578822) is 2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole.
What is the SMILES notation for 2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole?
The canonical SMILES for 2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole is CC(C)(C)n1ccnc1SC(Sc1nccn1C(C)(C)C)Sc1nccn1C(C)(C)C.
What is the InChIKey of 2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole?
The InChIKey is AUHFURLYEYTWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6S3/c1-20(2,3)26-13-10-23-16(26)29-19(30-17-24-11-14-27(17)21(4,5)6)31-18-25-12-15-28(18)22(7,8)9/h10-15,19H,1-9H3.
What are the key properties of 2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole?
2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole has a molecular weight of 478.76 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(1-tert-butylimidazol-2-yl)sulfanyl]methylsulfanyl]-1-tert-butylimidazole is sourced from PubChem (CID 102578822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).