1-(isocyanomethylsulfonyl)-1H-indene

C11H9NO2S — CID 150008766

IUPAC1-(isocyanomethylsulfonyl)-1H-indene
SMILES[C-]#[N+]CS(=O)(=O)C1C=Cc2ccccc21
InChIInChI=1S/C11H9NO2S/c1-12-8-15(13,14)11-7-6-9-4-2-3-5-10(9)11/h2-7,11H,8H2
InChIKeyDCVSANGISQNGGD-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.05
Rot. Bonds2

About 1-(isocyanomethylsulfonyl)-1H-indene

1-(isocyanomethylsulfonyl)-1H-indene (PubChem CID 150008766) has the molecular formula C11H9NO2S and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-(isocyanomethylsulfonyl)-1H-indene.

Molecular Properties

Compound Name1-(isocyanomethylsulfonyl)-1H-indene
PubChem CID150008766
Molecular FormulaC11H9NO2S
Molecular Weight219.26 g/mol
Exact Mass219.04
IUPAC Name1-(isocyanomethylsulfonyl)-1H-indene
SMILES[C-]#[N+]CS(=O)(=O)C1C=Cc2ccccc21
InChIInChI=1S/C11H9NO2S/c1-12-8-15(13,14)11-7-6-9-4-2-3-5-10(9)11/h2-7,11H,8H2
InChIKeyDCVSANGISQNGGD-UHFFFAOYSA-N
XLogP2.05
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-inden-1-ylsulfonyl)acetic acid
CID 88639487
N-benzyl-1H-inden-1-amine
CID 141131731
N-prop-2-ynyl-1H-inden-1-amine
CID 20977367
CID 18688288
CID 18688288
N'-[(1S)-1H-inden-1-yl]-2-phenylacetohydrazide
CID 69189039
1H-inden-1-amine
CID 14298803
CID 164810428
CID 164810428
CID 173341259
CID 173341259
2-[[(1R)-1H-inden-1-yl]amino]acetic acid
CID 40800894
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid
CID 121311441
1H-inden-1-ylmethanamine;hydrochloride
CID 67915005
cobalt;1H-inden-1-ylmethanone
CID 150174456

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanomethylsulfonyl)-1H-indene?
The IUPAC name of 1-(isocyanomethylsulfonyl)-1H-indene (CID 150008766) is 1-(isocyanomethylsulfonyl)-1H-indene.
What is the SMILES notation for 1-(isocyanomethylsulfonyl)-1H-indene?
The canonical SMILES for 1-(isocyanomethylsulfonyl)-1H-indene is [C-]#[N+]CS(=O)(=O)C1C=Cc2ccccc21.
What is the InChIKey of 1-(isocyanomethylsulfonyl)-1H-indene?
The InChIKey is DCVSANGISQNGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-12-8-15(13,14)11-7-6-9-4-2-3-5-10(9)11/h2-7,11H,8H2.
What are the key properties of 1-(isocyanomethylsulfonyl)-1H-indene?
1-(isocyanomethylsulfonyl)-1H-indene has a molecular weight of 219.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethylsulfonyl)-1H-indene is sourced from PubChem (CID 150008766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).