ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate

C11H20O2S2 — CID 5370420

IUPACethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C(SCC)SCC
InChIInChI=1S/C11H20O2S2/c1-5-13-11(12)9(4)8-10(14-6-2)15-7-3/h8,10H,5-7H2,1-4H3/b9-8+
InChIKeyVHFOSVZDKXELQS-CMDGGOBGSA-N
MW248.41 g/mol
LogP3.33
Rot. Bonds7

About ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate

ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate (PubChem CID 5370420) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate
PubChem CID5370420
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Nameethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/C(SCC)SCC
InChIInChI=1S/C11H20O2S2/c1-5-13-11(12)9(4)8-10(14-6-2)15-7-3/h8,10H,5-7H2,1-4H3/b9-8+
InChIKeyVHFOSVZDKXELQS-CMDGGOBGSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate (CID 5370420) is ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/C(SCC)SCC.
What is the InChIKey of ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate?
The InChIKey is VHFOSVZDKXELQS-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-5-13-11(12)9(4)8-10(14-6-2)15-7-3/h8,10H,5-7H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate?
ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate has a molecular weight of 248.41 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4-bis(ethylsulfanyl)-2-methylbut-2-enoate is sourced from PubChem (CID 5370420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).