ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate

C16H26O2S — CID 71052834

IUPACethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate
SMILESCCOC(=O)C(C)(C)CC(CSC(C)(C)C)=C1C=C1
InChIInChI=1S/C16H26O2S/c1-7-18-14(17)16(5,6)10-13(12-8-9-12)11-19-15(2,3)4/h8-9H,7,10-11H2,1-6H3
InChIKeyGDJWNNMLORDRAI-UHFFFAOYSA-N
MW282.45 g/mol
LogP4.36
Rot. Bonds6

About ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate

ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate (PubChem CID 71052834) has the molecular formula C16H26O2S and a molecular weight of 282.45 g/mol. Its IUPAC name is ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate
PubChem CID71052834
Molecular FormulaC16H26O2S
Molecular Weight282.45 g/mol
Exact Mass282.17
IUPAC Nameethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate
SMILESCCOC(=O)C(C)(C)CC(CSC(C)(C)C)=C1C=C1
InChIInChI=1S/C16H26O2S/c1-7-18-14(17)16(5,6)10-13(12-8-9-12)11-19-15(2,3)4/h8-9H,7,10-11H2,1-6H3
InChIKeyGDJWNNMLORDRAI-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate?
The IUPAC name of ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate (CID 71052834) is ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate.
What is the SMILES notation for ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate?
The canonical SMILES for ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate is CCOC(=O)C(C)(C)CC(CSC(C)(C)C)=C1C=C1.
What is the InChIKey of ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate?
The InChIKey is GDJWNNMLORDRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S/c1-7-18-14(17)16(5,6)10-13(12-8-9-12)11-19-15(2,3)4/h8-9H,7,10-11H2,1-6H3.
What are the key properties of ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate?
ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate has a molecular weight of 282.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butylsulfanyl-4-cycloprop-2-en-1-ylidene-2,2-dimethylpentanoate is sourced from PubChem (CID 71052834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).