4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde

C16H26O2S — CID 91488136

IUPAC4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
SMILESCC(COC(C)(C)C)C(C)OC1=CC=C(C=S)CC1
InChIInChI=1S/C16H26O2S/c1-12(10-17-16(3,4)5)13(2)18-15-8-6-14(11-19)7-9-15/h6,8,11-13H,7,9-10H2,1-5H3
InChIKeyWRNMIPUNWOJYIU-UHFFFAOYSA-N
MW282.45 g/mol
LogP4.45
Rot. Bonds6

About 4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde

4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde (PubChem CID 91488136) has the molecular formula C16H26O2S and a molecular weight of 282.45 g/mol. Its IUPAC name is 4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde.

Molecular Properties

Compound Name4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
PubChem CID91488136
Molecular FormulaC16H26O2S
Molecular Weight282.45 g/mol
Exact Mass282.17
IUPAC Name4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde
SMILESCC(COC(C)(C)C)C(C)OC1=CC=C(C=S)CC1
InChIInChI=1S/C16H26O2S/c1-12(10-17-16(3,4)5)13(2)18-15-8-6-14(11-19)7-9-15/h6,8,11-13H,7,9-10H2,1-5H3
InChIKeyWRNMIPUNWOJYIU-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
The IUPAC name of 4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde (CID 91488136) is 4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde.
What is the SMILES notation for 4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
The canonical SMILES for 4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde is CC(COC(C)(C)C)C(C)OC1=CC=C(C=S)CC1.
What is the InChIKey of 4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
The InChIKey is WRNMIPUNWOJYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S/c1-12(10-17-16(3,4)5)13(2)18-15-8-6-14(11-19)7-9-15/h6,8,11-13H,7,9-10H2,1-5H3.
What are the key properties of 4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde?
4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde has a molecular weight of 282.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycyclohexa-1,3-diene-1-carbothialdehyde is sourced from PubChem (CID 91488136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).