2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine

C17H30O2S — CID 167136244

IUPAC2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine
SMILESCCCC(C)C1(C)OCC2C=C(CCSC)CCC2O1
InChIInChI=1S/C17H30O2S/c1-5-6-13(2)17(3)18-12-15-11-14(9-10-20-4)7-8-16(15)19-17/h11,13,15-16H,5-10,12H2,1-4H3
InChIKeyRGUJJTCYLLPUST-UHFFFAOYSA-N
MW298.49 g/mol
LogP4.64
Rot. Bonds6

About 2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine

2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine (PubChem CID 167136244) has the molecular formula C17H30O2S and a molecular weight of 298.49 g/mol. Its IUPAC name is 2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine
PubChem CID167136244
Molecular FormulaC17H30O2S
Molecular Weight298.49 g/mol
Exact Mass298.20
IUPAC Name2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine
SMILESCCCC(C)C1(C)OCC2C=C(CCSC)CCC2O1
InChIInChI=1S/C17H30O2S/c1-5-6-13(2)17(3)18-12-15-11-14(9-10-20-4)7-8-16(15)19-17/h11,13,15-16H,5-10,12H2,1-4H3
InChIKeyRGUJJTCYLLPUST-UHFFFAOYSA-N
XLogP4.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine?
The IUPAC name of 2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine (CID 167136244) is 2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine.
What is the SMILES notation for 2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine?
The canonical SMILES for 2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine is CCCC(C)C1(C)OCC2C=C(CCSC)CCC2O1.
What is the InChIKey of 2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine?
The InChIKey is RGUJJTCYLLPUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2S/c1-5-6-13(2)17(3)18-12-15-11-14(9-10-20-4)7-8-16(15)19-17/h11,13,15-16H,5-10,12H2,1-4H3.
What are the key properties of 2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine?
2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine has a molecular weight of 298.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylsulfanylethyl)-2-pentan-2-yl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxine is sourced from PubChem (CID 167136244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).