ethyl 3-methylbut-2-enylsulfanylformate

C8H14O2S — CID 138455003

IUPACethyl 3-methylbut-2-enylsulfanylformate
SMILESCCOC(=O)SCC=C(C)C
InChIInChI=1S/C8H14O2S/c1-4-10-8(9)11-6-5-7(2)3/h5H,4,6H2,1-3H3
InChIKeyQTXBCPMDGBLOGN-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.84
Rot. Bonds3

About ethyl 3-methylbut-2-enylsulfanylformate

ethyl 3-methylbut-2-enylsulfanylformate (PubChem CID 138455003) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is ethyl 3-methylbut-2-enylsulfanylformate.

Molecular Properties

Compound Nameethyl 3-methylbut-2-enylsulfanylformate
PubChem CID138455003
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Nameethyl 3-methylbut-2-enylsulfanylformate
SMILESCCOC(=O)SCC=C(C)C
InChIInChI=1S/C8H14O2S/c1-4-10-8(9)11-6-5-7(2)3/h5H,4,6H2,1-3H3
InChIKeyQTXBCPMDGBLOGN-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylbut-2-enylsulfanylformate?
The IUPAC name of ethyl 3-methylbut-2-enylsulfanylformate (CID 138455003) is ethyl 3-methylbut-2-enylsulfanylformate.
What is the SMILES notation for ethyl 3-methylbut-2-enylsulfanylformate?
The canonical SMILES for ethyl 3-methylbut-2-enylsulfanylformate is CCOC(=O)SCC=C(C)C.
What is the InChIKey of ethyl 3-methylbut-2-enylsulfanylformate?
The InChIKey is QTXBCPMDGBLOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-4-10-8(9)11-6-5-7(2)3/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 3-methylbut-2-enylsulfanylformate?
ethyl 3-methylbut-2-enylsulfanylformate has a molecular weight of 174.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylbut-2-enylsulfanylformate is sourced from PubChem (CID 138455003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).