(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]-λ4-sulfane

C36H56OS — CID 166676347

IUPAC(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]-λ4-sulfane
SMILESCCCCCCC1CC(S(C)(C)C2CC(CCCCCCOC(C)(C)C)c3ccccc32)c2ccccc21
InChIInChI=1S/C36H56OS/c1-7-8-9-12-19-28-26-34(32-23-16-14-21-30(28)32)38(5,6)35-27-29(31-22-15-17-24-33(31)35)20-13-10-11-18-25-37-36(2,3)4/h14-17,21-24,28-29,34-35H,7-13,18-20,25-27H2,1-6H3
InChIKeyZCSZNZMOBLENMZ-UHFFFAOYSA-N
MW536.91 g/mol
LogP11.24
Rot. Bonds14

About (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]-λ4-sulfane

(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]-λ4-sulfane (PubChem CID 166676347) has the molecular formula C36H56OS and a molecular weight of 536.91 g/mol. Its IUPAC name is (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]-λ4-sulfane.

Molecular Properties

Compound Name(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]-λ4-sulfane
PubChem CID166676347
Molecular FormulaC36H56OS
Molecular Weight536.91 g/mol
Exact Mass536.41
IUPAC Name(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]-λ4-sulfane
SMILESCCCCCCC1CC(S(C)(C)C2CC(CCCCCCOC(C)(C)C)c3ccccc32)c2ccccc21
InChIInChI=1S/C36H56OS/c1-7-8-9-12-19-28-26-34(32-23-16-14-21-30(28)32)38(5,6)35-27-29(31-22-15-17-24-33(31)35)20-13-10-11-18-25-37-36(2,3)4/h14-17,21-24,28-29,34-35H,7-13,18-20,25-27H2,1-6H3
InChIKeyZCSZNZMOBLENMZ-UHFFFAOYSA-N
XLogP11.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.91
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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]-λ4-sulfane with MolForge

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Related Compounds

5-(4,5-Difluorospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-2-yl)-2-pentyloxane
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1',1',3',3'-Tetramethyl-4-phenylspiro[1,3-oxathiolane-2,2'-indene]
CID 101156724
2-[16-(2-Methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane
CID 54190786
2-[1-(2-Methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane
CID 70456596
9-(Ethylsulfanylmethyl)-9-(methoxymethyl)fluorene
CID 86045629
9-(Methoxymethyl)-9-(propylsulfanylmethyl)fluorene
CID 86045630
9-(Methoxymethyl)-9-(propan-2-ylsulfanylmethyl)fluorene
CID 86045633
9-(Butylsulfanylmethyl)-9-(methoxymethyl)fluorene
CID 86045634
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CID 86045637
9-(Tert-butylsulfanylmethyl)-9-(methoxymethyl)fluorene
CID 86045639
9-(Cyclopentylsulfanylmethyl)-9-(methoxymethyl)fluorene
CID 86045640
9-[[3-[5-[(2-methylpropan-2-yl)oxy]pentyl]cyclopenta-2,4-dien-1-yl]methyl]-9H-fluorene
CID 122578687

Frequently Asked Questions

What is the IUPAC name of (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]-λ4-sulfane?
The IUPAC name of (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]-λ4-sulfane (CID 166676347) is (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]-λ4-sulfane.
What is the SMILES notation for (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]-λ4-sulfane?
The canonical SMILES for (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]-λ4-sulfane is CCCCCCC1CC(S(C)(C)C2CC(CCCCCCOC(C)(C)C)c3ccccc32)c2ccccc21.
What is the InChIKey of (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]-λ4-sulfane?
The InChIKey is ZCSZNZMOBLENMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56OS/c1-7-8-9-12-19-28-26-34(32-23-16-14-21-30(28)32)38(5,6)35-27-29(31-22-15-17-24-33(31)35)20-13-10-11-18-25-37-36(2,3)4/h14-17,21-24,28-29,34-35H,7-13,18-20,25-27H2,1-6H3.
What are the key properties of (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]-λ4-sulfane?
(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]-λ4-sulfane has a molecular weight of 536.91 g/mol, XLogP of 11.24, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-λ4-sulfane is sourced from PubChem (CID 166676347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).