trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

C14H20O3S — CID 54509402

IUPACtrans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H](C=C2CCSC2=O)C1(C)C
InChIInChI=1S/C14H20O3S/c1-8(2)17-12(15)11-10(14(11,3)4)7-9-5-6-18-13(9)16/h7-8,10-11H,5-6H2,1-4H3/t10-,11-/m0/s1
InChIKeyYIAURCLSXJSERZ-QWRGUYRKSA-N
MW268.38 g/mol
LogP2.80
Rot. Bonds3

About trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (PubChem CID 54509402) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
PubChem CID54509402
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nametrans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H](C=C2CCSC2=O)C1(C)C
InChIInChI=1S/C14H20O3S/c1-8(2)17-12(15)11-10(14(11,3)4)7-9-5-6-18-13(9)16/h7-8,10-11H,5-6H2,1-4H3/t10-,11-/m0/s1
InChIKeyYIAURCLSXJSERZ-QWRGUYRKSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.80
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'}

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Related Compounds

Ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846981
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
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 57198606
(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 trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate (CID 54509402) is trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is CC(C)OC(=O)[C@@H]1[C@H](C=C2CCSC2=O)C1(C)C.
What is the InChIKey of trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The InChIKey is YIAURCLSXJSERZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20O3S/c1-8(2)17-12(15)11-10(14(11,3)4)7-9-5-6-18-13(9)16/h7-8,10-11H,5-6H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 54509402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).