4-[[(Z)-but-2-enyl]disulfanyl]butanal

C8H14OS2 — CID 170128609

IUPAC4-[[(Z)-but-2-enyl]disulfanyl]butanal
SMILESC/C=C\CSSCCCC=O
InChIInChI=1S/C8H14OS2/c1-2-3-7-10-11-8-5-4-6-9/h2-3,6H,4-5,7-8H2,1H3/b3-2-
InChIKeyKQLOPHAZFUZPJK-IHWYPQMZSA-N
MW190.33 g/mol
LogP2.92
Rot. Bonds7

About 4-[[(Z)-but-2-enyl]disulfanyl]butanal

4-[[(Z)-but-2-enyl]disulfanyl]butanal (PubChem CID 170128609) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 4-[[(Z)-but-2-enyl]disulfanyl]butanal.

Molecular Properties

Compound Name4-[[(Z)-but-2-enyl]disulfanyl]butanal
PubChem CID170128609
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name4-[[(Z)-but-2-enyl]disulfanyl]butanal
SMILESC/C=C\CSSCCCC=O
InChIInChI=1S/C8H14OS2/c1-2-3-7-10-11-8-5-4-6-9/h2-3,6H,4-5,7-8H2,1H3/b3-2-
InChIKeyKQLOPHAZFUZPJK-IHWYPQMZSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.92
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(propyldisulfanyl)butanal
CID 123666253
(Z)-hept-5-enal
CID 12625719
11-(11-oxoundecyldisulfanyl)undecanal
CID 87770943
(E)-tetradec-12-enal
CID 5353009
undeca-4,9-dienal
CID 72565371
4-propan-2-ylsulfanylbutanal
CID 175545275
(E)-dodec-7-enal;(Z)-dodec-2-ene
CID 174913601
(E)-5-oxooct-6-enal
CID 14790918
4-heptylsulfanylbutanal
CID 173393957
methanamine;methoxymethane;pentanedial
CID 143705104
pentanedial;silane
CID 173075190
pentadecanedial
CID 22887412

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-but-2-enyl]disulfanyl]butanal?
The IUPAC name of 4-[[(Z)-but-2-enyl]disulfanyl]butanal (CID 170128609) is 4-[[(Z)-but-2-enyl]disulfanyl]butanal.
What is the SMILES notation for 4-[[(Z)-but-2-enyl]disulfanyl]butanal?
The canonical SMILES for 4-[[(Z)-but-2-enyl]disulfanyl]butanal is C/C=C\CSSCCCC=O.
What is the InChIKey of 4-[[(Z)-but-2-enyl]disulfanyl]butanal?
The InChIKey is KQLOPHAZFUZPJK-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H14OS2/c1-2-3-7-10-11-8-5-4-6-9/h2-3,6H,4-5,7-8H2,1H3/b3-2-.
What are the key properties of 4-[[(Z)-but-2-enyl]disulfanyl]butanal?
4-[[(Z)-but-2-enyl]disulfanyl]butanal has a molecular weight of 190.33 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-but-2-enyl]disulfanyl]butanal is sourced from PubChem (CID 170128609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).