2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one

C18H22O2S — CID 102421374

IUPAC2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one
SMILESC=CC(c1ccccc1)C1(C(=O)C(C)(C)C)SCCC1=O
InChIInChI=1S/C18H22O2S/c1-5-14(13-9-7-6-8-10-13)18(15(19)11-12-21-18)16(20)17(2,3)4/h5-10,14H,1,11-12H2,2-4H3
InChIKeyMOPCNUOLSFZMRC-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.02
Rot. Bonds4

About 2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one

2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one (PubChem CID 102421374) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one
PubChem CID102421374
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one
SMILESC=CC(c1ccccc1)C1(C(=O)C(C)(C)C)SCCC1=O
InChIInChI=1S/C18H22O2S/c1-5-14(13-9-7-6-8-10-13)18(15(19)11-12-21-18)16(20)17(2,3)4/h5-10,14H,1,11-12H2,2-4H3
InChIKeyMOPCNUOLSFZMRC-UHFFFAOYSA-N
XLogP4.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenylprop-2-enyl)thiepan-3-one
CID 14200675
2-acetyl-2-(1-phenylethyl)cyclohexan-1-one
CID 135038981
(2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]-3H-inden-1-one
CID 134962891
(2S)-2-hydroxy-2-[(1R)-1-phenylprop-2-enyl]-3H-inden-1-one
CID 134962581
(2S)-2-methyl-3-phenylpent-4-enoic acid
CID 70506498
prop-2-enyl N-[(S)-[(1S)-1-acetyl-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 89385109
2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione
CID 24975359
methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate
CID 155931041
N,N-dimethyl-2,2-diphenylacetamide;prop-2-enoic acid
CID 70599028
ethane-1,2-diol;bis(2-methylprop-2-enoate);tris(trimethyl(1-phenylprop-2-enyl)azanium);chloride
CID 173013341
acetic acid;cumene
CID 172767405
(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione
CID 122378401

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one?
The IUPAC name of 2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one (CID 102421374) is 2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one is C=CC(c1ccccc1)C1(C(=O)C(C)(C)C)SCCC1=O.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one?
The InChIKey is MOPCNUOLSFZMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-5-14(13-9-7-6-8-10-13)18(15(19)11-12-21-18)16(20)17(2,3)4/h5-10,14H,1,11-12H2,2-4H3.
What are the key properties of 2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one?
2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one has a molecular weight of 302.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one is sourced from PubChem (CID 102421374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).