2-pentylsulfinyl-2,3-dihydroinden-1-one

C14H18O2S — CID 66655048

IUPAC2-pentylsulfinyl-2,3-dihydroinden-1-one
SMILESCCCCCS(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C14H18O2S/c1-2-3-6-9-17(16)13-10-11-7-4-5-8-12(11)14(13)15/h4-5,7-8,13H,2-3,6,9-10H2,1H3
InChIKeyRKULZTPSQXKVCM-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.73
Rot. Bonds5

About 2-pentylsulfinyl-2,3-dihydroinden-1-one

2-pentylsulfinyl-2,3-dihydroinden-1-one (PubChem CID 66655048) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-pentylsulfinyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-pentylsulfinyl-2,3-dihydroinden-1-one
PubChem CID66655048
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-pentylsulfinyl-2,3-dihydroinden-1-one
SMILESCCCCCS(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C14H18O2S/c1-2-3-6-9-17(16)13-10-11-7-4-5-8-12(11)14(13)15/h4-5,7-8,13H,2-3,6,9-10H2,1H3
InChIKeyRKULZTPSQXKVCM-UHFFFAOYSA-N
XLogP2.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-1,2-dihydroindene-2-sulfinate
CID 175105803
2-methyl-3-pentyl-3,4-dihydro-2H-naphthalen-1-one
CID 161415157
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
(2S)-2-methyl-2,3-dihydroinden-1-one
CID 6994407
(2R)-2-hydroxy-2,3-dihydroinden-1-one
CID 11137320
2-(methoxymethyl)-2,3-dihydroinden-1-one
CID 71409050
2-[(4-ethylphenyl)methyl]-2,3-dihydroinden-1-one
CID 15544001
(2R)-2-[[(2R)-3-oxo-1,2-dihydroinden-2-yl]methyl]-2,3-dihydroinden-1-one
CID 910021
2-(1-fluorobutyl)-2,3-dihydroinden-1-one
CID 137380205
2-hexadecylsulfinylisoindole-1,3-dione
CID 86166513
N-methyl-2-pentylsulfinyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 107758741

Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfinyl-2,3-dihydroinden-1-one?
The IUPAC name of 2-pentylsulfinyl-2,3-dihydroinden-1-one (CID 66655048) is 2-pentylsulfinyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-pentylsulfinyl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-pentylsulfinyl-2,3-dihydroinden-1-one is CCCCCS(=O)C1Cc2ccccc2C1=O.
What is the InChIKey of 2-pentylsulfinyl-2,3-dihydroinden-1-one?
The InChIKey is RKULZTPSQXKVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-2-3-6-9-17(16)13-10-11-7-4-5-8-12(11)14(13)15/h4-5,7-8,13H,2-3,6,9-10H2,1H3.
What are the key properties of 2-pentylsulfinyl-2,3-dihydroinden-1-one?
2-pentylsulfinyl-2,3-dihydroinden-1-one has a molecular weight of 250.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfinyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 66655048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).