cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C16H26O4S — CID 57195702

IUPACcis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C(=C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)SC
InChIInChI=1S/C16H26O4S/c1-8-19-13(17)11(21-7)9-10-12(16(10,5)6)14(18)20-15(2,3)4/h9-10,12H,8H2,1-7H3/t10-,12+/m1/s1
InChIKeyFVCWZMITGVAVDG-PWSUYJOCSA-N
MW314.45 g/mol
LogP3.41
Rot. Bonds5

About cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 57195702) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID57195702
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Namecis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C(=C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)SC
InChIInChI=1S/C16H26O4S/c1-8-19-13(17)11(21-7)9-10-12(16(10,5)6)14(18)20-15(2,3)4/h9-10,12H,8H2,1-7H3/t10-,12+/m1/s1
InChIKeyFVCWZMITGVAVDG-PWSUYJOCSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 57195702) is cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C(=C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)SC.
What is the InChIKey of cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is FVCWZMITGVAVDG-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H26O4S/c1-8-19-13(17)11(21-7)9-10-12(16(10,5)6)14(18)20-15(2,3)4/h9-10,12H,8H2,1-7H3/t10-,12+/m1/s1.
What are the key properties of cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 314.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 57195702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).