4-ethylsulfanylbut-2-enal

C6H10OS — CID 175388020

IUPAC4-ethylsulfanylbut-2-enal
SMILESCCSCC=CC=O
InChIInChI=1S/C6H10OS/c1-2-8-6-4-3-5-7/h3-5H,2,6H2,1H3
InChIKeyOKIGCFJZXPYAFY-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.49
Rot. Bonds4

About 4-ethylsulfanylbut-2-enal

4-ethylsulfanylbut-2-enal (PubChem CID 175388020) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 4-ethylsulfanylbut-2-enal.

Molecular Properties

Compound Name4-ethylsulfanylbut-2-enal
PubChem CID175388020
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name4-ethylsulfanylbut-2-enal
SMILESCCSCC=CC=O
InChIInChI=1S/C6H10OS/c1-2-8-6-4-3-5-7/h3-5H,2,6H2,1H3
InChIKeyOKIGCFJZXPYAFY-UHFFFAOYSA-N
XLogP1.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-ethylsulfanylbut-2-enal?
The IUPAC name of 4-ethylsulfanylbut-2-enal (CID 175388020) is 4-ethylsulfanylbut-2-enal.
What is the SMILES notation for 4-ethylsulfanylbut-2-enal?
The canonical SMILES for 4-ethylsulfanylbut-2-enal is CCSCC=CC=O.
What is the InChIKey of 4-ethylsulfanylbut-2-enal?
The InChIKey is OKIGCFJZXPYAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-2-8-6-4-3-5-7/h3-5H,2,6H2,1H3.
What are the key properties of 4-ethylsulfanylbut-2-enal?
4-ethylsulfanylbut-2-enal has a molecular weight of 130.21 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanylbut-2-enal is sourced from PubChem (CID 175388020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).