1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione

C27H43F9N2S3 — CID 140638800

IUPAC1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCCCCCCCCCCCCCCCCCCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C27H43F9N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-37-21(39)22(40)38(23(37)41)20-18-24(28,29)25(30,31)26(32,33)27(34,35)36/h39-40H,2-20H2,1H3
InChIKeyGABCUBWHZRODBC-UHFFFAOYSA-N
MW662.84 g/mol
LogP11.72
Rot. Bonds22

About 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione

1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 140638800) has the molecular formula C27H43F9N2S3 and a molecular weight of 662.84 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID140638800
Molecular FormulaC27H43F9N2S3
Molecular Weight662.84 g/mol
Exact Mass662.24
IUPAC Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCCCCCCCCCCCCCCCCCCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C27H43F9N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-37-21(39)22(40)38(23(37)41)20-18-24(28,29)25(30,31)26(32,33)27(34,35)36/h39-40H,2-20H2,1H3
InChIKeyGABCUBWHZRODBC-UHFFFAOYSA-N
XLogP11.72
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione (CID 140638800) is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione is CCCCCCCCCCCCCCCCCCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is GABCUBWHZRODBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F9N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-37-21(39)22(40)38(23(37)41)20-18-24(28,29)25(30,31)26(32,33)27(34,35)36/h39-40H,2-20H2,1H3.
What are the key properties of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione?
1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 662.84 g/mol, XLogP of 11.72, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-octadecyl-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 140638800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).