6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one

C16H15NO2S — CID 81309451

IUPAC6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one
SMILESCN1C(=O)C(O)c2ccc(SCc3ccccc3)cc21
InChIInChI=1S/C16H15NO2S/c1-17-14-9-12(7-8-13(14)15(18)16(17)19)20-10-11-5-3-2-4-6-11/h2-9,15,18H,10H2,1H3
InChIKeyKSASBCJCZNJNIZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.99
Rot. Bonds3

About 6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one

6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one (PubChem CID 81309451) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one
PubChem CID81309451
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one
SMILESCN1C(=O)C(O)c2ccc(SCc3ccccc3)cc21
InChIInChI=1S/C16H15NO2S/c1-17-14-9-12(7-8-13(14)15(18)16(17)19)20-10-11-5-3-2-4-6-11/h2-9,15,18H,10H2,1H3
InChIKeyKSASBCJCZNJNIZ-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-1-methyl-6-(3-methylbutylsulfanyl)-3H-indol-2-one
CID 107762239
3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one
CID 107762018
6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one
CID 81309531
6-benzylsulfanyl-1-methylindole-2,3-dione
CID 81309568
3-hydroxy-6-(3-methoxyphenyl)sulfanyl-1-methyl-3H-indol-2-one
CID 81302079
3-hydroxy-1-methyl-6-(2-methylfuran-3-yl)sulfanyl-3H-indol-2-one
CID 107783488
(3R)-6-chloro-3-hydroxy-1-methyl-3H-indol-2-one
CID 124705861
3-hydroxy-1-methyl-6-(3-methylcyclohexyl)sulfanyl-3H-indol-2-one
CID 81309164
3-hydroxy-1-methyl-6-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3H-indol-2-one
CID 81309238
5-benzylsulfanyl-2,3-dihydro-1H-inden-2-ol
CID 142423987
3-benzyl-1-methyl-3H-indol-2-one
CID 11207126
1-benzylsulfanyl-4-methylsulfanylbenzene
CID 13058449

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one?
The IUPAC name of 6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one (CID 81309451) is 6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one.
What is the SMILES notation for 6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one?
The canonical SMILES for 6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one is CN1C(=O)C(O)c2ccc(SCc3ccccc3)cc21.
What is the InChIKey of 6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one?
The InChIKey is KSASBCJCZNJNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-17-14-9-12(7-8-13(14)15(18)16(17)19)20-10-11-5-3-2-4-6-11/h2-9,15,18H,10H2,1H3.
What are the key properties of 6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one?
6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one has a molecular weight of 285.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-3-hydroxy-1-methyl-3H-indol-2-one is sourced from PubChem (CID 81309451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).