2-(3-phenylsulfanylpropanoyl)indene-1,3-dione

C18H14O3S — CID 14922311

IUPAC2-(3-phenylsulfanylpropanoyl)indene-1,3-dione
SMILESO=C(CCSc1ccccc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14O3S/c19-15(10-11-22-12-6-2-1-3-7-12)16-17(20)13-8-4-5-9-14(13)18(16)21/h1-9,16H,10-11H2
InChIKeySHUOTUAAKWWVQV-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.43
Rot. Bonds5

About 2-(3-phenylsulfanylpropanoyl)indene-1,3-dione

2-(3-phenylsulfanylpropanoyl)indene-1,3-dione (PubChem CID 14922311) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-(3-phenylsulfanylpropanoyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(3-phenylsulfanylpropanoyl)indene-1,3-dione
PubChem CID14922311
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name2-(3-phenylsulfanylpropanoyl)indene-1,3-dione
SMILESO=C(CCSc1ccccc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14O3S/c19-15(10-11-22-12-6-2-1-3-7-12)16-17(20)13-8-4-5-9-14(13)18(16)21/h1-9,16H,10-11H2
InChIKeySHUOTUAAKWWVQV-UHFFFAOYSA-N
XLogP3.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
N'-acetyl-3-phenylsulfanylpropanehydrazide
CID 30905937
N-but-3-ynyl-3-phenylsulfanylpropanamide
CID 90537944
N-(1,3-dihydroxypropan-2-yl)-3-phenylsulfanylpropanamide
CID 65315150
3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid
CID 60826967
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
N-[(2S)-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 94665540
3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78786041
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
11-phenylsulfanylundecanoic acid
CID 4109674
2-(3-methylsulfanylpropanoyl)-5-[2-(3-methylsulfanylpropanoyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
CID 163236718
N-[(4-methylphenyl)-phenylmethyl]-3-phenylsulfanylpropanamide
CID 16549377

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylsulfanylpropanoyl)indene-1,3-dione?
The IUPAC name of 2-(3-phenylsulfanylpropanoyl)indene-1,3-dione (CID 14922311) is 2-(3-phenylsulfanylpropanoyl)indene-1,3-dione.
What is the SMILES notation for 2-(3-phenylsulfanylpropanoyl)indene-1,3-dione?
The canonical SMILES for 2-(3-phenylsulfanylpropanoyl)indene-1,3-dione is O=C(CCSc1ccccc1)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-phenylsulfanylpropanoyl)indene-1,3-dione?
The InChIKey is SHUOTUAAKWWVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c19-15(10-11-22-12-6-2-1-3-7-12)16-17(20)13-8-4-5-9-14(13)18(16)21/h1-9,16H,10-11H2.
What are the key properties of 2-(3-phenylsulfanylpropanoyl)indene-1,3-dione?
2-(3-phenylsulfanylpropanoyl)indene-1,3-dione has a molecular weight of 310.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylsulfanylpropanoyl)indene-1,3-dione is sourced from PubChem (CID 14922311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).