3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H20O3S — CID 56630084

IUPAC3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)SC(=O)C=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H20O3S/c1-12(2,3)17-9(14)7-6-8-10(11(15)16)13(8,4)5/h6-8,10H,1-5H3,(H,15,16)
InChIKeyWGXQTBZIAHFHCE-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.96
Rot. Bonds3

About 3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 56630084) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID56630084
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)SC(=O)C=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H20O3S/c1-12(2,3)17-9(14)7-6-8-10(11(15)16)13(8,4)5/h6-8,10H,1-5H3,(H,15,16)
InChIKeyWGXQTBZIAHFHCE-UHFFFAOYSA-N
XLogP2.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 56630084) is 3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)SC(=O)C=CC1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WGXQTBZIAHFHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-12(2,3)17-9(14)7-6-8-10(11(15)16)13(8,4)5/h6-8,10H,1-5H3,(H,15,16).
What are the key properties of 3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 256.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56630084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).