2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one

C16H20O2S2 — CID 10638568

IUPAC2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one
SMILESCCSC1(SCC)CC(C(C)=O)C(=O)c2ccccc21
InChIInChI=1S/C16H20O2S2/c1-4-19-16(20-5-2)10-13(11(3)17)15(18)12-8-6-7-9-14(12)16/h6-9,13H,4-5,10H2,1-3H3
InChIKeyNMNGBAXFCHDISS-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.14
Rot. Bonds5

About 2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one

2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one (PubChem CID 10638568) has the molecular formula C16H20O2S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one
PubChem CID10638568
Molecular FormulaC16H20O2S2
Molecular Weight308.47 g/mol
Exact Mass308.09
IUPAC Name2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one
SMILESCCSC1(SCC)CC(C(C)=O)C(=O)c2ccccc21
InChIInChI=1S/C16H20O2S2/c1-4-19-16(20-5-2)10-13(11(3)17)15(18)12-8-6-7-9-14(12)16/h6-9,13H,4-5,10H2,1-3H3
InChIKeyNMNGBAXFCHDISS-UHFFFAOYSA-N
XLogP4.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate
CID 10735771
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
9,9-bis(ethylsulfanyl)fluorene
CID 12616130
(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate
CID 155801744
2-acetyl-4-phenyl-3,4-dihydro-2H-naphthalen-1-one
CID 102165445
2-amino-4,4-dimethyl-2,3-dihydronaphthalen-1-one;hydrochloride
CID 54602990
(2S)-2,3,3-trimethyl-2H-inden-1-one
CID 76958281
ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 25272250
1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 67470150
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332
2-(9-methylfluoren-9-yl)sulfanylacetic acid
CID 86076977
1-(4-oxo-2,3-dihydrochromen-3-yl)butane-1,2-dione
CID 56993731

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one?
The IUPAC name of 2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one (CID 10638568) is 2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one.
What is the SMILES notation for 2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one?
The canonical SMILES for 2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one is CCSC1(SCC)CC(C(C)=O)C(=O)c2ccccc21.
What is the InChIKey of 2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one?
The InChIKey is NMNGBAXFCHDISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S2/c1-4-19-16(20-5-2)10-13(11(3)17)15(18)12-8-6-7-9-14(12)16/h6-9,13H,4-5,10H2,1-3H3.
What are the key properties of 2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one?
2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one has a molecular weight of 308.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one is sourced from PubChem (CID 10638568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).