4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine

C13H19N3OS — CID 81194617

IUPAC4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine
SMILESCC(N)CCS(=O)Cc1nn(C)c2ccccc12
InChIInChI=1S/C13H19N3OS/c1-10(14)7-8-18(17)9-12-11-5-3-4-6-13(11)16(2)15-12/h3-6,10H,7-9,14H2,1-2H3
InChIKeyWMLXJFFIBQPRQD-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.56
Rot. Bonds5

About 4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine

4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine (PubChem CID 81194617) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine
PubChem CID81194617
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine
SMILESCC(N)CCS(=O)Cc1nn(C)c2ccccc12
InChIInChI=1S/C13H19N3OS/c1-10(14)7-8-18(17)9-12-11-5-3-4-6-13(11)16(2)15-12/h3-6,10H,7-9,14H2,1-2H3
InChIKeyWMLXJFFIBQPRQD-UHFFFAOYSA-N
XLogP1.56
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methylindazol-3-yl)methylsulfinyl]aniline
CID 81180013
2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid
CID 105355407
2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline
CID 81192416
4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline
CID 81192606
5-fluoro-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline
CID 81185159
2-(1-methylindazol-3-yl)acetamide
CID 67465474
3-(hydroxymethyl)-1-methylcinnolin-4-one
CID 146273562
4-methyl-3-[(1-methylindazol-3-yl)methylamino]pentan-1-ol
CID 103701006
3-methoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-amine
CID 116719859
(1S)-1-(1-methylindazol-3-yl)ethanamine
CID 96741257
methoxymethane;(1-methylindazol-3-yl)methanol
CID 91551429
3-(cyclopropylmethyl)-1-methylindazole
CID 142276732

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine?
The IUPAC name of 4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine (CID 81194617) is 4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for 4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine?
The canonical SMILES for 4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine is CC(N)CCS(=O)Cc1nn(C)c2ccccc12.
What is the InChIKey of 4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine?
The InChIKey is WMLXJFFIBQPRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10(14)7-8-18(17)9-12-11-5-3-4-6-13(11)16(2)15-12/h3-6,10H,7-9,14H2,1-2H3.
What are the key properties of 4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine?
4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine has a molecular weight of 265.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 81194617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).