ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate

C11H20O2S — CID 89001712

IUPACethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate
SMILESC=C(SC(C)C(=O)OCC)C(C)(C)C
InChIInChI=1S/C11H20O2S/c1-7-13-10(12)8(2)14-9(3)11(4,5)6/h8H,3,7H2,1-2,4-6H3
InChIKeyVTCUGFUBDHVYIL-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.23
Rot. Bonds4

About ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate

ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate (PubChem CID 89001712) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate
PubChem CID89001712
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate
SMILESC=C(SC(C)C(=O)OCC)C(C)(C)C
InChIInChI=1S/C11H20O2S/c1-7-13-10(12)8(2)14-9(3)11(4,5)6/h8H,3,7H2,1-2,4-6H3
InChIKeyVTCUGFUBDHVYIL-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate?
The IUPAC name of ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate (CID 89001712) is ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate is C=C(SC(C)C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate?
The InChIKey is VTCUGFUBDHVYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-7-13-10(12)8(2)14-9(3)11(4,5)6/h8H,3,7H2,1-2,4-6H3.
What are the key properties of ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate?
ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate has a molecular weight of 216.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-dimethylbut-1-en-2-ylsulfanyl)propanoate is sourced from PubChem (CID 89001712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).