ethyl 2-[(Z)-but-1-enyl]sulfanylacetate

C8H14O2S — CID 10821130

IUPACethyl 2-[(Z)-but-1-enyl]sulfanylacetate
SMILESCC/C=C\SCC(=O)OCC
InChIInChI=1S/C8H14O2S/c1-3-5-6-11-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-
InChIKeyXPCUPSFOVMIVHP-WAYWQWQTSA-N
MW174.26 g/mol
LogP2.21
Rot. Bonds5

About ethyl 2-[(Z)-but-1-enyl]sulfanylacetate

ethyl 2-[(Z)-but-1-enyl]sulfanylacetate (PubChem CID 10821130) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is ethyl 2-[(Z)-but-1-enyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(Z)-but-1-enyl]sulfanylacetate
PubChem CID10821130
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Nameethyl 2-[(Z)-but-1-enyl]sulfanylacetate
SMILESCC/C=C\SCC(=O)OCC
InChIInChI=1S/C8H14O2S/c1-3-5-6-11-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-
InChIKeyXPCUPSFOVMIVHP-WAYWQWQTSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-but-1-enyl]sulfanylacetate?
The IUPAC name of ethyl 2-[(Z)-but-1-enyl]sulfanylacetate (CID 10821130) is ethyl 2-[(Z)-but-1-enyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(Z)-but-1-enyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(Z)-but-1-enyl]sulfanylacetate is CC/C=C\SCC(=O)OCC.
What is the InChIKey of ethyl 2-[(Z)-but-1-enyl]sulfanylacetate?
The InChIKey is XPCUPSFOVMIVHP-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-5-6-11-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-.
What are the key properties of ethyl 2-[(Z)-but-1-enyl]sulfanylacetate?
ethyl 2-[(Z)-but-1-enyl]sulfanylacetate has a molecular weight of 174.26 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-but-1-enyl]sulfanylacetate is sourced from PubChem (CID 10821130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).