trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate

C14H22O3S — CID 57290912

IUPACtrans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
SMILESCSC(=O)C=C[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C14H22O3S/c1-13(2,3)17-12(16)11-9(14(11,4)5)7-8-10(15)18-6/h7-9,11H,1-6H3/t9-,11-/m0/s1
InChIKeyFZTMTLUNJOXFLZ-ONGXEEELSA-N
MW270.39 g/mol
LogP3.05
Rot. Bonds3

About trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate

trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 57290912) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID57290912
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Nametrans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
SMILESCSC(=O)C=C[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C14H22O3S/c1-13(2,3)17-12(16)11-9(14(11,4)5)7-8-10(15)18-6/h7-9,11H,1-6H3/t9-,11-/m0/s1
InChIKeyFZTMTLUNJOXFLZ-ONGXEEELSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.05
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

2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-ylsulfanylprop-1-enyl]cyclopropane-1-carboxylic acid
CID 19828582
2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 19828584
3-[(E)-3-ethylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 19828586
3-[(E)-3-tert-butylsulfanyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 19828589
2,2-Dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54241610
2,2-Dimethyl-3-(3-oxo-3-propan-2-ylsulfanylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 56623738
3-(3-Tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56630084
3-(3-Ethylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56630825
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate
CID 57082039
cis-tert-butyl (1R,3S)-3-(3-ethoxy-2-methylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57195702
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 57198606
tert-butyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 68743555

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate (CID 57290912) is trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate is CSC(=O)C=C[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is FZTMTLUNJOXFLZ-ONGXEEELSA-N. The full InChI is InChI=1S/C14H22O3S/c1-13(2,3)17-12(16)11-9(14(11,4)5)7-8-10(15)18-6/h7-9,11H,1-6H3/t9-,11-/m0/s1.
What are the key properties of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate?
trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 270.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-methylsulfanyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 57290912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).