5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione

C16H18O4S — CID 11185843

IUPAC5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C16H18O4S/c1-10(21-2)8-13-15(18)14(16(19)20-13)12(17)9-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3
InChIKeyAFJGTIKVFGKHNW-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.05
Rot. Bonds6

About 5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione

5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione (PubChem CID 11185843) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione.

Molecular Properties

Compound Name5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione
PubChem CID11185843
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C16H18O4S/c1-10(21-2)8-13-15(18)14(16(19)20-13)12(17)9-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3
InChIKeyAFJGTIKVFGKHNW-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3,5-dioxo-4-(2-phenylacetyl)oxolan-2-yl]acetate
CID 91564122
3-[2-(4-methoxy-3-methylphenyl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione
CID 11404359
3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one
CID 69136101
(5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione
CID 90706760
3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 72766871
1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione
CID 70155955
3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione
CID 11485140
1-methyl-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione
CID 102461648
cis-(2S,4S)-4-chloro-5,5-dimethyl-2-(2-phenylacetyl)cyclohexane-1,3-dione
CID 98095717
(3S,5R)-3-(N-benzyl-C-methylcarbonimidoyl)-5-methyloxolane-2,4-dione
CID 7307944
(2S)-2-amino-3-methylbutanoic acid;2-phenylacetic acid
CID 67721375
2-phenylacetic acid;silver
CID 50912513

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione?
The IUPAC name of 5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione (CID 11185843) is 5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione.
What is the SMILES notation for 5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione?
The canonical SMILES for 5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione is CSC(C)CC1OC(=O)C(C(=O)Cc2ccccc2)C1=O.
What is the InChIKey of 5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione?
The InChIKey is AFJGTIKVFGKHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-10(21-2)8-13-15(18)14(16(19)20-13)12(17)9-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3.
What are the key properties of 5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione?
5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione has a molecular weight of 306.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione is sourced from PubChem (CID 11185843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).