2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid

C12H18O3S — CID 19828582

IUPAC2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC(C)SC(=O)/C=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H18O3S/c1-7(2)16-9(13)6-5-8-10(11(14)15)12(8,3)4/h5-8,10H,1-4H3,(H,14,15)/b6-5+
InChIKeyMNNSJSNNOBPUQW-AATRIKPKSA-N
MW242.34 g/mol
LogP2.57
Rot. Bonds4

About 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 19828582) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID19828582
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC(C)SC(=O)/C=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H18O3S/c1-7(2)16-9(13)6-5-8-10(11(14)15)12(8,3)4/h5-8,10H,1-4H3,(H,14,15)/b6-5+
InChIKeyMNNSJSNNOBPUQW-AATRIKPKSA-N
XLogP2.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.57
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 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid (CID 19828582) is 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid is CC(C)SC(=O)/C=C/C1C(C(=O)O)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is MNNSJSNNOBPUQW-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O3S/c1-7(2)16-9(13)6-5-8-10(11(14)15)12(8,3)4/h5-8,10H,1-4H3,(H,14,15)/b6-5+.
What are the key properties of 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 19828582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).