ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate

C11H20O2S — CID 10584848

IUPACethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate
SMILESCC/C=C(/CC)SCCC(=O)OCC
InChIInChI=1S/C11H20O2S/c1-4-7-10(5-2)14-9-8-11(12)13-6-3/h7H,4-6,8-9H2,1-3H3/b10-7-
InChIKeyDCPVEYBUPTUSIR-YFHOEESVSA-N
MW216.35 g/mol
LogP3.38
Rot. Bonds7

About ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate

ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate (PubChem CID 10584848) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate
PubChem CID10584848
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate
SMILESCC/C=C(/CC)SCCC(=O)OCC
InChIInChI=1S/C11H20O2S/c1-4-7-10(5-2)14-9-8-11(12)13-6-3/h7H,4-6,8-9H2,1-3H3/b10-7-
InChIKeyDCPVEYBUPTUSIR-YFHOEESVSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate (CID 10584848) is ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate is CC/C=C(/CC)SCCC(=O)OCC.
What is the InChIKey of ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate?
The InChIKey is DCPVEYBUPTUSIR-YFHOEESVSA-N. The full InChI is InChI=1S/C11H20O2S/c1-4-7-10(5-2)14-9-8-11(12)13-6-3/h7H,4-6,8-9H2,1-3H3/b10-7-.
What are the key properties of ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate?
ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate has a molecular weight of 216.35 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(Z)-hex-3-en-3-yl]sulfanylpropanoate is sourced from PubChem (CID 10584848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).