2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid

C11H14O3S — CID 13106145

IUPAC2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C2\CCSC2=O)C1C(=O)O
InChIInChI=1S/C11H14O3S/c1-11(2)7(8(11)9(12)13)5-6-3-4-15-10(6)14/h5,7-8H,3-4H2,1-2H3,(H,12,13)/b6-5+
InChIKeyOYDPVRNLLQZQFY-AATRIKPKSA-N
MW226.30 g/mol
LogP1.93
Rot. Bonds2

About 2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid (PubChem CID 13106145) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
PubChem CID13106145
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C2\CCSC2=O)C1C(=O)O
InChIInChI=1S/C11H14O3S/c1-11(2)7(8(11)9(12)13)5-6-3-4-15-10(6)14/h5,7-8H,3-4H2,1-2H3,(H,12,13)/b6-5+
InChIKeyOYDPVRNLLQZQFY-AATRIKPKSA-N
XLogP1.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.93
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)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid (CID 13106145) is 2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid is CC1(C)C(/C=C2\CCSC2=O)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is OYDPVRNLLQZQFY-AATRIKPKSA-N. The full InChI is InChI=1S/C11H14O3S/c1-11(2)7(8(11)9(12)13)5-6-3-4-15-10(6)14/h5,7-8H,3-4H2,1-2H3,(H,12,13)/b6-5+.
What are the key properties of 2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 226.30 g/mol, XLogP of 1.93, 2 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)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 13106145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).