2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial

C18H16F9NS — CID 123482780

IUPAC2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial
SMILESCC1(C)C(=CC=S)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc21
InChIInChI=1S/C18H16F9NS/c1-14(2)11-5-3-4-6-12(11)28(13(14)7-10-29)9-8-15(19,20)16(21,22)17(23,24)18(25,26)27/h3-7,10H,8-9H2,1-2H3
InChIKeyWRVITFGTPDLNEK-UHFFFAOYSA-N
MW449.38 g/mol
LogP6.53
Rot. Bonds6

About 2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial

2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial (PubChem CID 123482780) has the molecular formula C18H16F9NS and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial.

Molecular Properties

Compound Name2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial
PubChem CID123482780
Molecular FormulaC18H16F9NS
Molecular Weight449.38 g/mol
Exact Mass449.09
IUPAC Name2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial
SMILESCC1(C)C(=CC=S)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc21
InChIInChI=1S/C18H16F9NS/c1-14(2)11-5-3-4-6-12(11)28(13(14)7-10-29)9-8-15(19,20)16(21,22)17(23,24)18(25,26)27/h3-7,10H,8-9H2,1-2H3
InChIKeyWRVITFGTPDLNEK-UHFFFAOYSA-N
XLogP6.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
N-hydroxy-4-[2-[1-[4-[2-[2-[4-[hydroxy(oxido)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-imine oxide
CID 89370546
3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane
CID 157034638
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine
CID 138706340
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid
CID 142081905
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 58898863
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial?
The IUPAC name of 2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial (CID 123482780) is 2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial.
What is the SMILES notation for 2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial?
The canonical SMILES for 2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial is CC1(C)C(=CC=S)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc21.
What is the InChIKey of 2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial?
The InChIKey is WRVITFGTPDLNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F9NS/c1-14(2)11-5-3-4-6-12(11)28(13(14)7-10-29)9-8-15(19,20)16(21,22)17(23,24)18(25,26)27/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial?
2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial has a molecular weight of 449.38 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indol-2-ylidene]ethanethial is sourced from PubChem (CID 123482780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).