2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole

C15H28N2OS — CID 145431106

IUPAC2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole
SMILESCC(C)(C)S.CC(C)OC1CCc2cn(C)nc2C1
InChIInChI=1S/C11H18N2O.C4H10S/c1-8(2)14-10-5-4-9-7-13(3)12-11(9)6-10;1-4(2,3)5/h7-8,10H,4-6H2,1-3H3;5H,1-3H3
InChIKeyUURNURGTUIQAJZ-UHFFFAOYSA-N
MW284.47 g/mol
LogP3.42
Rot. Bonds2

About 2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole

2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole (PubChem CID 145431106) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole
PubChem CID145431106
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole
SMILESCC(C)(C)S.CC(C)OC1CCc2cn(C)nc2C1
InChIInChI=1S/C11H18N2O.C4H10S/c1-8(2)14-10-5-4-9-7-13(3)12-11(9)6-10;1-4(2,3)5/h7-8,10H,4-6H2,1-3H3;5H,1-3H3
InChIKeyUURNURGTUIQAJZ-UHFFFAOYSA-N
XLogP3.42
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole?
The IUPAC name of 2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole (CID 145431106) is 2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole is CC(C)(C)S.CC(C)OC1CCc2cn(C)nc2C1.
What is the InChIKey of 2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole?
The InChIKey is UURNURGTUIQAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O.C4H10S/c1-8(2)14-10-5-4-9-7-13(3)12-11(9)6-10;1-4(2,3)5/h7-8,10H,4-6H2,1-3H3;5H,1-3H3.
What are the key properties of 2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole?
2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole has a molecular weight of 284.47 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane-2-thiol;2-methyl-6-propan-2-yloxy-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 145431106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).