3-[(1-methylindazol-3-yl)methylsulfinyl]aniline

C15H15N3OS — CID 81180013

IUPAC3-[(1-methylindazol-3-yl)methylsulfinyl]aniline
SMILESCn1nc(CS(=O)c2cccc(N)c2)c2ccccc21
InChIInChI=1S/C15H15N3OS/c1-18-15-8-3-2-7-13(15)14(17-18)10-20(19)12-6-4-5-11(16)9-12/h2-9H,10,16H2,1H3
InChIKeyFNNDRXJKGCQZSE-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.46
Rot. Bonds3

About 3-[(1-methylindazol-3-yl)methylsulfinyl]aniline

3-[(1-methylindazol-3-yl)methylsulfinyl]aniline (PubChem CID 81180013) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(1-methylindazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-[(1-methylindazol-3-yl)methylsulfinyl]aniline
PubChem CID81180013
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-[(1-methylindazol-3-yl)methylsulfinyl]aniline
SMILESCn1nc(CS(=O)c2cccc(N)c2)c2ccccc21
InChIInChI=1S/C15H15N3OS/c1-18-15-8-3-2-7-13(15)14(17-18)10-20(19)12-6-4-5-11(16)9-12/h2-9H,10,16H2,1H3
InChIKeyFNNDRXJKGCQZSE-UHFFFAOYSA-N
XLogP2.46
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 3-[(1-methylindazol-3-yl)methylsulfinyl]aniline (CID 81180013) is 3-[(1-methylindazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 3-[(1-methylindazol-3-yl)methylsulfinyl]aniline is Cn1nc(CS(=O)c2cccc(N)c2)c2ccccc21.
What is the InChIKey of 3-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
The InChIKey is FNNDRXJKGCQZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-18-15-8-3-2-7-13(15)14(17-18)10-20(19)12-6-4-5-11(16)9-12/h2-9H,10,16H2,1H3.
What are the key properties of 3-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
3-[(1-methylindazol-3-yl)methylsulfinyl]aniline has a molecular weight of 285.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylindazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81180013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).