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

C13H20O3S — CID 19828589

IUPAC3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)SC(=O)/C=C/C1C(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)/b7-6+
InChIKeyWGXQTBZIAHFHCE-VOTSOKGWSA-N
MW256.37 g/mol
LogP2.96
Rot. Bonds3

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

3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 19828589) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID19828589
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)SC(=O)/C=C/C1C(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)/b7-6+
InChIKeyWGXQTBZIAHFHCE-VOTSOKGWSA-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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Related Compounds

trans-(1S,3R)-3-[(Z)-2-carboxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70394950
cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
CID 66824291
trans-(1R,3R)-3-[(E)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 68567072
trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57018271
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 131239439
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
trans-(1R,3S)-3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 157351627
cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139891472
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 150890409
2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70395182

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 19828589) is 3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)SC(=O)/C=C/C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WGXQTBZIAHFHCE-VOTSOKGWSA-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)/b7-6+.
What are the key properties of 3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-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-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 19828589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).