1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane

C19H40O2S — CID 89031910

IUPAC1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane
SMILESCC(C)(C)CC(OC(C)(C)CCOC(C)(C)C)SC(C)(C)C
InChIInChI=1S/C19H40O2S/c1-16(2,3)14-15(22-18(7,8)9)21-19(10,11)12-13-20-17(4,5)6/h15H,12-14H2,1-11H3
InChIKeyOGYFGQZAFFBRQF-UHFFFAOYSA-N
MW332.59 g/mol
LogP6.28
Rot. Bonds7

About 1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane

1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane (PubChem CID 89031910) has the molecular formula C19H40O2S and a molecular weight of 332.59 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane
PubChem CID89031910
Molecular FormulaC19H40O2S
Molecular Weight332.59 g/mol
Exact Mass332.27
IUPAC Name1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane
SMILESCC(C)(C)CC(OC(C)(C)CCOC(C)(C)C)SC(C)(C)C
InChIInChI=1S/C19H40O2S/c1-16(2,3)14-15(22-18(7,8)9)21-19(10,11)12-13-20-17(4,5)6/h15H,12-14H2,1-11H3
InChIKeyOGYFGQZAFFBRQF-UHFFFAOYSA-N
XLogP6.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.59
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane?
The IUPAC name of 1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane (CID 89031910) is 1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane.
What is the SMILES notation for 1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane?
The canonical SMILES for 1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane is CC(C)(C)CC(OC(C)(C)CCOC(C)(C)C)SC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane?
The InChIKey is OGYFGQZAFFBRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O2S/c1-16(2,3)14-15(22-18(7,8)9)21-19(10,11)12-13-20-17(4,5)6/h15H,12-14H2,1-11H3.
What are the key properties of 1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane?
1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane has a molecular weight of 332.59 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane is sourced from PubChem (CID 89031910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).