1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione

C23H10F34N2S3 — CID 140638794

IUPAC1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C23H10F34N2S3/c24-8(25,10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)20(48,49)22(52,53)54)1-3-58-5(60)6(61)59(7(58)62)4-2-9(26,27)11(30,31)13(34,35)15(38,39)17(42,43)19(46,47)21(50,51)23(55,56)57/h60-61H,1-4H2
InChIKeyKZEKKVXCBSZYHH-UHFFFAOYSA-N
MW1056.48 g/mol
LogP13.40
Rot. Bonds18

About 1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione

1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 140638794) has the molecular formula C23H10F34N2S3 and a molecular weight of 1056.48 g/mol. Its IUPAC name is 1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID140638794
Molecular FormulaC23H10F34N2S3
Molecular Weight1056.48 g/mol
Exact Mass1055.95
IUPAC Name1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C23H10F34N2S3/c24-8(25,10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)20(48,49)22(52,53)54)1-3-58-5(60)6(61)59(7(58)62)4-2-9(26,27)11(30,31)13(34,35)15(38,39)17(42,43)19(46,47)21(50,51)23(55,56)57/h60-61H,1-4H2
InChIKeyKZEKKVXCBSZYHH-UHFFFAOYSA-N
XLogP13.40
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.48
LogP ≤ 513.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione (CID 140638794) is 1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c(S)c(S)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.
What is the InChIKey of 1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is KZEKKVXCBSZYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H10F34N2S3/c24-8(25,10(28,29)12(32,33)14(36,37)16(40,41)18(44,45)20(48,49)22(52,53)54)1-3-58-5(60)6(61)59(7(58)62)4-2-9(26,27)11(30,31)13(34,35)15(38,39)17(42,43)19(46,47)21(50,51)23(55,56)57/h60-61H,1-4H2.
What are the key properties of 1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione?
1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 1056.48 g/mol, XLogP of 13.40, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 140638794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).