cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

C15H22O3S — CID 57198606

IUPACcis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](C=C2CCSC2=O)C1(C)C
InChIInChI=1S/C15H22O3S/c1-14(2,3)18-12(16)11-10(15(11,4)5)8-9-6-7-19-13(9)17/h8,10-11H,6-7H2,1-5H3/t10-,11+/m1/s1
InChIKeyBINQTBCHZVVAGN-MNOVXSKESA-N
MW282.40 g/mol
LogP3.19
Rot. Bonds2

About cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (PubChem CID 57198606) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
PubChem CID57198606
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Namecis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](C=C2CCSC2=O)C1(C)C
InChIInChI=1S/C15H22O3S/c1-14(2,3)18-12(16)11-10(15(11,4)5)8-9-6-7-19-13(9)17/h8,10-11H,6-7H2,1-5H3/t10-,11+/m1/s1
InChIKeyBINQTBCHZVVAGN-MNOVXSKESA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
CID 13106145
(1R,cis) 2,2-dimethyl-3-[(E) (dihydro-2-oxo-3-(2H)-thienylidene)-methyl]-cyclopropane-1-carboxylic acid
CID 18596288
(1R,trans) 2,2-dimethyl-3-[(E) (dihydro-2-oxo-3-(2H)-thienylidene)-methyl]-cyclopropane-1-carboxylic acid
CID 22826578
cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 53748730
trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 53748731
trans-ethyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 54143510
2,2-Dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
CID 54175651
(1R,3S) 3-[(dihydro-2-oxo-3(2H)-thienylidene)-methyl]-2,2-dimethyl-cyclopropane-1-carboxylic acid
CID 54175652
trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 54509402
trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 57290912
(1R)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
CID 68476608
(1R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
CID 68476613

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (CID 57198606) is cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@@H](C=C2CCSC2=O)C1(C)C.
What is the InChIKey of cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The InChIKey is BINQTBCHZVVAGN-MNOVXSKESA-N. The full InChI is InChI=1S/C15H22O3S/c1-14(2,3)18-12(16)11-10(15(11,4)5)8-9-6-7-19-13(9)17/h8,10-11H,6-7H2,1-5H3/t10-,11+/m1/s1.
What are the key properties of cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate has a molecular weight of 282.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 57198606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).