1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one

C17H18O3S — CID 114938958

IUPAC1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)c1ccc2c3c(cccc13)CC2)S(C)(=O)=O
InChIInChI=1S/C17H18O3S/c1-17(2,21(3,19)20)16(18)14-10-9-12-8-7-11-5-4-6-13(14)15(11)12/h4-6,9-10H,7-8H2,1-3H3
InChIKeyRUTILPKXNGCBNF-UHFFFAOYSA-N
MW302.39 g/mol
LogP2.94
Rot. Bonds3

About 1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one

1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 114938958) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is 1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID114938958
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)c1ccc2c3c(cccc13)CC2)S(C)(=O)=O
InChIInChI=1S/C17H18O3S/c1-17(2,21(3,19)20)16(18)14-10-9-12-8-7-11-5-4-6-13(14)15(11)12/h4-6,9-10H,7-8H2,1-3H3
InChIKeyRUTILPKXNGCBNF-UHFFFAOYSA-N
XLogP2.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one
CID 114939084
(4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 91678703
1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid
CID 88821671
(E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one
CID 177492356
N,N-diethyl-1,2-dihydroacenaphthylene-5-carboxamide
CID 50849902
1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one
CID 114970123
(2-aminophenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 114939814
1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one
CID 114939131
methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate
CID 3325600
1,2-dihydroacenaphthylen-5-yl-(5-methylthiophen-2-yl)methanone
CID 114938943
cyclohexyl(1,2-dihydroacenaphthylen-5-yl)methanone
CID 82646222
2-(1,2-dihydroacenaphthylen-5-yl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1106008

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one (CID 114938958) is 1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one is CC(C)(C(=O)c1ccc2c3c(cccc13)CC2)S(C)(=O)=O.
What is the InChIKey of 1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is RUTILPKXNGCBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-17(2,21(3,19)20)16(18)14-10-9-12-8-7-11-5-4-6-13(14)15(11)12/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one?
1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 302.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 114938958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).