2-(3-ethylsulfanylpropyl)-1H-indazol-3-one

C12H16N2OS — CID 46904955

IUPAC2-(3-ethylsulfanylpropyl)-1H-indazol-3-one
SMILESCCSCCCn1[nH]c2ccccc2c1=O
InChIInChI=1S/C12H16N2OS/c1-2-16-9-5-8-14-12(15)10-6-3-4-7-11(10)13-14/h3-4,6-7,13H,2,5,8-9H2,1H3
InChIKeyHCTPFBJPZIQEOY-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.47
Rot. Bonds5

About 2-(3-ethylsulfanylpropyl)-1H-indazol-3-one

2-(3-ethylsulfanylpropyl)-1H-indazol-3-one (PubChem CID 46904955) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropyl)-1H-indazol-3-one.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropyl)-1H-indazol-3-one
PubChem CID46904955
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(3-ethylsulfanylpropyl)-1H-indazol-3-one
SMILESCCSCCCn1[nH]c2ccccc2c1=O
InChIInChI=1S/C12H16N2OS/c1-2-16-9-5-8-14-12(15)10-6-3-4-7-11(10)13-14/h3-4,6-7,13H,2,5,8-9H2,1H3
InChIKeyHCTPFBJPZIQEOY-UHFFFAOYSA-N
XLogP2.47
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropyl)-1H-indazol-3-one?
The IUPAC name of 2-(3-ethylsulfanylpropyl)-1H-indazol-3-one (CID 46904955) is 2-(3-ethylsulfanylpropyl)-1H-indazol-3-one.
What is the SMILES notation for 2-(3-ethylsulfanylpropyl)-1H-indazol-3-one?
The canonical SMILES for 2-(3-ethylsulfanylpropyl)-1H-indazol-3-one is CCSCCCn1[nH]c2ccccc2c1=O.
What is the InChIKey of 2-(3-ethylsulfanylpropyl)-1H-indazol-3-one?
The InChIKey is HCTPFBJPZIQEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-16-9-5-8-14-12(15)10-6-3-4-7-11(10)13-14/h3-4,6-7,13H,2,5,8-9H2,1H3.
What are the key properties of 2-(3-ethylsulfanylpropyl)-1H-indazol-3-one?
2-(3-ethylsulfanylpropyl)-1H-indazol-3-one has a molecular weight of 236.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropyl)-1H-indazol-3-one is sourced from PubChem (CID 46904955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).