1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one

C14H18O3S — CID 65407807

IUPAC1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CCc2ccccc21
InChIInChI=1S/C14H18O3S/c1-18(16,17)10-4-7-14(15)13-9-8-11-5-2-3-6-12(11)13/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyIDXJWPVMOMEVHP-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.11
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one

1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one (PubChem CID 65407807) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one
PubChem CID65407807
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CCc2ccccc21
InChIInChI=1S/C14H18O3S/c1-18(16,17)10-4-7-14(15)13-9-8-11-5-2-3-6-12(11)13/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyIDXJWPVMOMEVHP-UHFFFAOYSA-N
XLogP2.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one
CID 135095195
2-cyclopropyl-1-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 65407992
1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one
CID 116596820
1-(2,3-dihydro-1H-inden-1-yl)-2-(2-methylphenyl)ethanone
CID 65407423
1-(2,3-dihydro-1H-inden-1-yl)-3-thiophen-3-ylpropan-1-one
CID 65407812
1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 63195866
1-(2,3-dihydro-1H-inden-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 65446449
3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one
CID 116562104
N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide
CID 124734938
cadmium;bis(2,3-dihydro-1H-indene-1-carboxylic acid)
CID 162540344
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine
CID 115820859
2-[3-methylsulfonylpropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethanol
CID 111333650

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one (CID 65407807) is 1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)C1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is IDXJWPVMOMEVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-18(16,17)10-4-7-14(15)13-9-8-11-5-2-3-6-12(11)13/h2-3,5-6,13H,4,7-10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one?
1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 266.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 65407807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).