2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate

C20H28O3S — CID 88945095

IUPAC2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate
SMILESCC(C)(C)COC(=O)/C(=C/c1ccccc1)C(=O)SCC(C)(C)C
InChIInChI=1S/C20H28O3S/c1-19(2,3)13-23-17(21)16(12-15-10-8-7-9-11-15)18(22)24-14-20(4,5)6/h7-12H,13-14H2,1-6H3/b16-12-
InChIKeyJFTRFRAQQIUYSF-VBKFSLOCSA-N
MW348.51 g/mol
LogP4.97
Rot. Bonds5

About 2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate

2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate (PubChem CID 88945095) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is 2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate
PubChem CID88945095
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate
SMILESCC(C)(C)COC(=O)/C(=C/c1ccccc1)C(=O)SCC(C)(C)C
InChIInChI=1S/C20H28O3S/c1-19(2,3)13-23-17(21)16(12-15-10-8-7-9-11-15)18(22)24-14-20(4,5)6/h7-12H,13-14H2,1-6H3/b16-12-
InChIKeyJFTRFRAQQIUYSF-VBKFSLOCSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-dimethylpropyl) 2-[(4-acetamidophenyl)methylidene]propanedioate
CID 15987153
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
S-tert-butyl (2Z)-2-benzylidene-4-methyl-3-oxopentanethioate
CID 101178123
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
2,2-dimethylpropyl (2R)-2-hydroxy-2-phenylacetate
CID 175069063
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903
2,2,2-trifluoroethyl (Z)-2-acetyloxy-3-phenylprop-2-enoate
CID 102380610
ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
CID 89047288
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate?
The IUPAC name of 2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate (CID 88945095) is 2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate.
What is the SMILES notation for 2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate?
The canonical SMILES for 2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate is CC(C)(C)COC(=O)/C(=C/c1ccccc1)C(=O)SCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate?
The InChIKey is JFTRFRAQQIUYSF-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H28O3S/c1-19(2,3)13-23-17(21)16(12-15-10-8-7-9-11-15)18(22)24-14-20(4,5)6/h7-12H,13-14H2,1-6H3/b16-12-.
What are the key properties of 2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate?
2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate has a molecular weight of 348.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (Z)-2-(2,2-dimethylpropylsulfanylcarbonyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 88945095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).