6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one

C12H15NO2S — CID 63835750

IUPAC6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one
SMILESCCCCSc1ccc2c(c1)NC(=O)C2O
InChIInChI=1S/C12H15NO2S/c1-2-3-6-16-8-4-5-9-10(7-8)13-12(15)11(9)14/h4-5,7,11,14H,2-3,6H2,1H3,(H,13,15)
InChIKeyIFIWOJSEGGLKLK-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.56
Rot. Bonds4

About 6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one

6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one (PubChem CID 63835750) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one
PubChem CID63835750
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one
SMILESCCCCSc1ccc2c(c1)NC(=O)C2O
InChIInChI=1S/C12H15NO2S/c1-2-3-6-16-8-4-5-9-10(7-8)13-12(15)11(9)14/h4-5,7,11,14H,2-3,6H2,1H3,(H,13,15)
InChIKeyIFIWOJSEGGLKLK-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one
CID 55239839
3-hydroxy-6-(2-methylpropylsulfanyl)-1,3-dihydroindol-2-one
CID 63814020
3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one
CID 107762167
6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one
CID 79670282
3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one
CID 66114529
3-hydroxy-6-(4-hydroxybutan-2-ylsulfanyl)-1,3-dihydroindol-2-one
CID 66138000
3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one
CID 107762018
6-[ethyl(propyl)amino]-3-hydroxy-1,3-dihydroindol-2-one
CID 43586692
3-(ethylamino)-6-(2-methylsulfonylethylsulfanyl)-1,3-dihydroindol-2-one
CID 63658122
3-hydroxy-6-(3-methylcyclohexyl)sulfanyl-1,3-dihydroindol-2-one
CID 63836044
3-hydroxy-6-(1H-imidazol-2-ylsulfanyl)-1,3-dihydroindol-2-one
CID 114001137
3-hydroxy-6-[methyl(2-methylsulfanylethyl)amino]-1,3-dihydroindol-2-one
CID 112661697

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one?
The IUPAC name of 6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one (CID 63835750) is 6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one?
The canonical SMILES for 6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one is CCCCSc1ccc2c(c1)NC(=O)C2O.
What is the InChIKey of 6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one?
The InChIKey is IFIWOJSEGGLKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-3-6-16-8-4-5-9-10(7-8)13-12(15)11(9)14/h4-5,7,11,14H,2-3,6H2,1H3,(H,13,15).
What are the key properties of 6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one?
6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one has a molecular weight of 237.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-3-hydroxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 63835750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).