methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate

C8H14O3S — CID 10702857

IUPACmethyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate
SMILESCCSC/C(=C/C(=O)OC)OC
InChIInChI=1S/C8H14O3S/c1-4-12-6-7(10-2)5-8(9)11-3/h5H,4,6H2,1-3H3/b7-5-
InChIKeyHGHAITWMIVAOCY-ALCCZGGFSA-N
MW190.26 g/mol
LogP1.44
Rot. Bonds5

About methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate

methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate (PubChem CID 10702857) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate
PubChem CID10702857
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate
SMILESCCSC/C(=C/C(=O)OC)OC
InChIInChI=1S/C8H14O3S/c1-4-12-6-7(10-2)5-8(9)11-3/h5H,4,6H2,1-3H3/b7-5-
InChIKeyHGHAITWMIVAOCY-ALCCZGGFSA-N
XLogP1.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate?
The IUPAC name of methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate (CID 10702857) is methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate.
What is the SMILES notation for methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate?
The canonical SMILES for methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate is CCSC/C(=C/C(=O)OC)OC.
What is the InChIKey of methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate?
The InChIKey is HGHAITWMIVAOCY-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H14O3S/c1-4-12-6-7(10-2)5-8(9)11-3/h5H,4,6H2,1-3H3/b7-5-.
What are the key properties of methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate?
methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate has a molecular weight of 190.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate is sourced from PubChem (CID 10702857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).