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

C11H14O3S — CID 22826578

IUPACcis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](/C=C2\CCSC2=O)[C@H]1C(=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+/t7-,8+/m1/s1
InChIKeyOYDPVRNLLQZQFY-KTERXBQFSA-N
MW226.30 g/mol
LogP1.93
Rot. Bonds2

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

cis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid (PubChem CID 22826578) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is cis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
PubChem CID22826578
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namecis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](/C=C2\CCSC2=O)[C@H]1C(=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+/t7-,8+/m1/s1
InChIKeyOYDPVRNLLQZQFY-KTERXBQFSA-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'}

Analyze cis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid (CID 22826578) is cis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](/C=C2\CCSC2=O)[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is OYDPVRNLLQZQFY-KTERXBQFSA-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+/t7-,8+/m1/s1.
What are the key properties of cis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
cis-(1R,3R)-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 cis-(1R,3R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22826578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).