ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate

C11H20O2S — CID 10584847

IUPACethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate
SMILESCCOC(=O)CCS/C=C/C(C)(C)C
InChIInChI=1S/C11H20O2S/c1-5-13-10(12)6-8-14-9-7-11(2,3)4/h7,9H,5-6,8H2,1-4H3/b9-7+
InChIKeySJYBYQYYDOKNGI-VQHVLOKHSA-N
MW216.35 g/mol
LogP3.23
Rot. Bonds5

About ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate

ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate (PubChem CID 10584847) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate
PubChem CID10584847
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate
SMILESCCOC(=O)CCS/C=C/C(C)(C)C
InChIInChI=1S/C11H20O2S/c1-5-13-10(12)6-8-14-9-7-11(2,3)4/h7,9H,5-6,8H2,1-4H3/b9-7+
InChIKeySJYBYQYYDOKNGI-VQHVLOKHSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate (CID 10584847) is ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate is CCOC(=O)CCS/C=C/C(C)(C)C.
What is the InChIKey of ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate?
The InChIKey is SJYBYQYYDOKNGI-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H20O2S/c1-5-13-10(12)6-8-14-9-7-11(2,3)4/h7,9H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate?
ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate has a molecular weight of 216.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate is sourced from PubChem (CID 10584847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).