(Z)-2,4-bis(ethylsulfanyl)but-2-enal

C8H14OS2 — CID 91749632

IUPAC(Z)-2,4-bis(ethylsulfanyl)but-2-enal
SMILESCCSC/C=C(/C=O)SCC
InChIInChI=1S/C8H14OS2/c1-3-10-6-5-8(7-9)11-4-2/h5,7H,3-4,6H2,1-2H3/b8-5-
InChIKeyBRUDYKVOXQIHKT-YVMONPNESA-N
MW190.33 g/mol
LogP2.58
Rot. Bonds6

About (Z)-2,4-bis(ethylsulfanyl)but-2-enal

(Z)-2,4-bis(ethylsulfanyl)but-2-enal (PubChem CID 91749632) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is (Z)-2,4-bis(ethylsulfanyl)but-2-enal.

Molecular Properties

Compound Name(Z)-2,4-bis(ethylsulfanyl)but-2-enal
PubChem CID91749632
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name(Z)-2,4-bis(ethylsulfanyl)but-2-enal
SMILESCCSC/C=C(/C=O)SCC
InChIInChI=1S/C8H14OS2/c1-3-10-6-5-8(7-9)11-4-2/h5,7H,3-4,6H2,1-2H3/b8-5-
InChIKeyBRUDYKVOXQIHKT-YVMONPNESA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,4-bis(ethylsulfanyl)but-2-enal?
The IUPAC name of (Z)-2,4-bis(ethylsulfanyl)but-2-enal (CID 91749632) is (Z)-2,4-bis(ethylsulfanyl)but-2-enal.
What is the SMILES notation for (Z)-2,4-bis(ethylsulfanyl)but-2-enal?
The canonical SMILES for (Z)-2,4-bis(ethylsulfanyl)but-2-enal is CCSC/C=C(/C=O)SCC.
What is the InChIKey of (Z)-2,4-bis(ethylsulfanyl)but-2-enal?
The InChIKey is BRUDYKVOXQIHKT-YVMONPNESA-N. The full InChI is InChI=1S/C8H14OS2/c1-3-10-6-5-8(7-9)11-4-2/h5,7H,3-4,6H2,1-2H3/b8-5-.
What are the key properties of (Z)-2,4-bis(ethylsulfanyl)but-2-enal?
(Z)-2,4-bis(ethylsulfanyl)but-2-enal has a molecular weight of 190.33 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,4-bis(ethylsulfanyl)but-2-enal is sourced from PubChem (CID 91749632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).