2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal

C11H18O2S — CID 87301215

IUPAC2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal
SMILESC=C(C=O)CC.CCC(C=O)CC=S
InChIInChI=1S/C6H10OS.C5H8O/c1-2-6(5-7)3-4-8;1-3-5(2)4-6/h4-6H,2-3H2,1H3;4H,2-3H2,1H3
InChIKeyOXUPDDNMIWGOKI-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.75
Rot. Bonds6

About 2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal

2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal (PubChem CID 87301215) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal.

Molecular Properties

Compound Name2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal
PubChem CID87301215
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal
SMILESC=C(C=O)CC.CCC(C=O)CC=S
InChIInChI=1S/C6H10OS.C5H8O/c1-2-6(5-7)3-4-8;1-3-5(2)4-6/h4-6H,2-3H2,1H3;4H,2-3H2,1H3
InChIKeyOXUPDDNMIWGOKI-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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2-methylpropanethial;2-sulfanylbutanal
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3-methylpentanethial
CID 18959784
4-hydroxy-2-methylideneheptanal
CID 12014410
2-ethylhexanal;tantalum
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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal?
The IUPAC name of 2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal (CID 87301215) is 2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal.
What is the SMILES notation for 2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal?
The canonical SMILES for 2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal is C=C(C=O)CC.CCC(C=O)CC=S.
What is the InChIKey of 2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal?
The InChIKey is OXUPDDNMIWGOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS.C5H8O/c1-2-6(5-7)3-4-8;1-3-5(2)4-6/h4-6H,2-3H2,1H3;4H,2-3H2,1H3.
What are the key properties of 2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal?
2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal has a molecular weight of 214.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-sulfanylidenebutanal;2-methylidenebutanal is sourced from PubChem (CID 87301215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).