5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane

C21H28F2OS2 — CID 134456977

IUPAC5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane
SMILESCCCCCC1CCC(C2Cc3ccc(F)c(F)c3C23SCCS3)CO1
InChIInChI=1S/C21H28F2OS2/c1-2-3-4-5-16-8-6-15(13-24-16)17-12-14-7-9-18(22)20(23)19(14)21(17)25-10-11-26-21/h7,9,15-17H,2-6,8,10-13H2,1H3
InChIKeyIDVZHOASSASNFW-UHFFFAOYSA-N
MW398.58 g/mol
LogP6.15
Rot. Bonds5

About 5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane

5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane (PubChem CID 134456977) has the molecular formula C21H28F2OS2 and a molecular weight of 398.58 g/mol. Its IUPAC name is 5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane.

Molecular Properties

Compound Name5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane
PubChem CID134456977
Molecular FormulaC21H28F2OS2
Molecular Weight398.58 g/mol
Exact Mass398.15
IUPAC Name5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane
SMILESCCCCCC1CCC(C2Cc3ccc(F)c(F)c3C23SCCS3)CO1
InChIInChI=1S/C21H28F2OS2/c1-2-3-4-5-16-8-6-15(13-24-16)17-12-14-7-9-18(22)20(23)19(14)21(17)25-10-11-26-21/h7,9,15-17H,2-6,8,10-13H2,1H3
InChIKeyIDVZHOASSASNFW-UHFFFAOYSA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-Difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)oxane
CID 123498867
(4S)-4-ethenyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
CID 11277350
1',1',3',3',5-Pentamethylspiro[1,3-oxathiolane-2,2'-indene]
CID 101156727
5-Butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
CID 101156728
1',1',3',3',4-Pentamethylspiro[1,3-oxathiolane-2,2'-indene]
CID 101156729
4-Butyl-1',1',3',3'-tetramethylspiro[1,3-oxathiolane-2,2'-indene]
CID 101156730
trimethyl-[[3-[6-[(2-methylpropan-2-yl)oxy]hexyl-propan-2-yl-[3-[(trimethyl-lambda4-sulfanyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-lambda4-sulfanyl]-2,3-dihydro-1H-inden-1-yl]methyl]-lambda4-sulfane
CID 138705926
2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-lambda4-sulfane
CID 155381759
dimethyl-bis[3-[4-[(2-methylpropan-2-yl)oxy]butyl]-2,3-dihydro-1H-inden-1-yl]-lambda4-sulfane
CID 156428387
(3-hexyl-2,3-dihydro-1H-inden-1-yl)-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2,3-dihydro-1H-inden-1-yl]-lambda4-sulfane
CID 166676347
(3-butyl-2,3-dihydro-1H-inden-1-yl)-dimethyl-[3-[4-[(2-methylpropan-2-yl)oxy]butyl]-2,3-dihydro-1H-inden-1-yl]-lambda4-sulfane
CID 166677492
(3aS,4S,6aS)-4-phenylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5,2'-1,3-dithiane]
CID 15497022

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane?
The IUPAC name of 5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane (CID 134456977) is 5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane.
What is the SMILES notation for 5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane?
The canonical SMILES for 5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane is CCCCCC1CCC(C2Cc3ccc(F)c(F)c3C23SCCS3)CO1.
What is the InChIKey of 5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane?
The InChIKey is IDVZHOASSASNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2OS2/c1-2-3-4-5-16-8-6-15(13-24-16)17-12-14-7-9-18(22)20(23)19(14)21(17)25-10-11-26-21/h7,9,15-17H,2-6,8,10-13H2,1H3.
What are the key properties of 5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane?
5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane has a molecular weight of 398.58 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane is sourced from PubChem (CID 134456977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).