methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane

C17H28O2S — CID 91512801

IUPACmethylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane
SMILESC=S=CC1=CC=C(OC(C)C(C)COC(C)(C)C)CC1
InChIInChI=1S/C17H28O2S/c1-13(11-18-17(3,4)5)14(2)19-16-9-7-15(8-10-16)12-20-6/h7,9,12-14H,6,8,10-11H2,1-5H3
InChIKeyIQHSLMLMHAVYAS-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.41
Rot. Bonds6

About methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane

methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane (PubChem CID 91512801) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane.

Molecular Properties

Compound Namemethylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane
PubChem CID91512801
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Namemethylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane
SMILESC=S=CC1=CC=C(OC(C)C(C)COC(C)(C)C)CC1
InChIInChI=1S/C17H28O2S/c1-13(11-18-17(3,4)5)14(2)19-16-9-7-15(8-10-16)12-20-6/h7,9,12-14H,6,8,10-11H2,1-5H3
InChIKeyIQHSLMLMHAVYAS-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane?
The IUPAC name of methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane (CID 91512801) is methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane.
What is the SMILES notation for methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane?
The canonical SMILES for methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane is C=S=CC1=CC=C(OC(C)C(C)COC(C)(C)C)CC1.
What is the InChIKey of methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane?
The InChIKey is IQHSLMLMHAVYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-13(11-18-17(3,4)5)14(2)19-16-9-7-15(8-10-16)12-20-6/h7,9,12-14H,6,8,10-11H2,1-5H3.
What are the key properties of methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane?
methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane has a molecular weight of 296.48 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-dien-1-yl]methylidene]-λ4-sulfane is sourced from PubChem (CID 91512801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).