2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one

C13H18N2OS — CID 46904954

IUPAC2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one
SMILESCCSCC(C)(C)n1[nH]c2ccccc2c1=O
InChIInChI=1S/C13H18N2OS/c1-4-17-9-13(2,3)15-12(16)10-7-5-6-8-11(10)14-15/h5-8,14H,4,9H2,1-3H3
InChIKeyOHRKOWRVNYKISA-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.82
Rot. Bonds4

About 2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one

2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one (PubChem CID 46904954) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one.

Molecular Properties

Compound Name2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one
PubChem CID46904954
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one
SMILESCCSCC(C)(C)n1[nH]c2ccccc2c1=O
InChIInChI=1S/C13H18N2OS/c1-4-17-9-13(2,3)15-12(16)10-7-5-6-8-11(10)14-15/h5-8,14H,4,9H2,1-3H3
InChIKeyOHRKOWRVNYKISA-UHFFFAOYSA-N
XLogP2.82
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one?
The IUPAC name of 2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one (CID 46904954) is 2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one.
What is the SMILES notation for 2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one?
The canonical SMILES for 2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one is CCSCC(C)(C)n1[nH]c2ccccc2c1=O.
What is the InChIKey of 2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one?
The InChIKey is OHRKOWRVNYKISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-4-17-9-13(2,3)15-12(16)10-7-5-6-8-11(10)14-15/h5-8,14H,4,9H2,1-3H3.
What are the key properties of 2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one?
2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one has a molecular weight of 250.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfanyl-2-methylpropan-2-yl)-1H-indazol-3-one is sourced from PubChem (CID 46904954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).