4,4-bis(ethylsulfanyl)butanal

C8H16OS2 — CID 11344544

IUPAC4,4-bis(ethylsulfanyl)butanal
SMILESCCSC(CCC=O)SCC
InChIInChI=1S/C8H16OS2/c1-3-10-8(11-4-2)6-5-7-9/h7-8H,3-6H2,1-2H3
InChIKeyXFGIINAFQKNZIM-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.80
Rot. Bonds7

About 4,4-bis(ethylsulfanyl)butanal

4,4-bis(ethylsulfanyl)butanal (PubChem CID 11344544) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 4,4-bis(ethylsulfanyl)butanal.

Molecular Properties

Compound Name4,4-bis(ethylsulfanyl)butanal
PubChem CID11344544
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name4,4-bis(ethylsulfanyl)butanal
SMILESCCSC(CCC=O)SCC
InChIInChI=1S/C8H16OS2/c1-3-10-8(11-4-2)6-5-7-9/h7-8H,3-6H2,1-2H3
InChIKeyXFGIINAFQKNZIM-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triethyl(3-oxopropyl)phosphanium
CID 89178953
4-butyloctanal;titanium
CID 175088006
(3S)-3-methylhexanedial
CID 129384452
4-sulfanylhexanal
CID 174812634
4,4-bis(ethylsulfanyl)butan-1-ol
CID 71424924
methane;4-methylpentanal
CID 87157049
4-aminopentadecanal
CID 91108576
6-hydroxydecanal
CID 86178467
2-propylpentanedial
CID 86120951
N-formyl-N-(5-oxopentan-2-yl)formamide
CID 156711678
4,7-dimethylnonanal
CID 87290996
(4R)-4,5-dimethylhexanal
CID 54430420

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(ethylsulfanyl)butanal?
The IUPAC name of 4,4-bis(ethylsulfanyl)butanal (CID 11344544) is 4,4-bis(ethylsulfanyl)butanal.
What is the SMILES notation for 4,4-bis(ethylsulfanyl)butanal?
The canonical SMILES for 4,4-bis(ethylsulfanyl)butanal is CCSC(CCC=O)SCC.
What is the InChIKey of 4,4-bis(ethylsulfanyl)butanal?
The InChIKey is XFGIINAFQKNZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-3-10-8(11-4-2)6-5-7-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 4,4-bis(ethylsulfanyl)butanal?
4,4-bis(ethylsulfanyl)butanal has a molecular weight of 192.35 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethylsulfanyl)butanal is sourced from PubChem (CID 11344544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).