4,4-bis(ethylsulfanyl)but-3-en-2-one

C8H14OS2 — CID 12916500

IUPAC4,4-bis(ethylsulfanyl)but-3-en-2-one
SMILESCCSC(=CC(C)=O)SCC
InChIInChI=1S/C8H14OS2/c1-4-10-8(11-5-2)6-7(3)9/h6H,4-5H2,1-3H3
InChIKeyBRGPUNSFSQIIFM-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.92
Rot. Bonds5

About 4,4-bis(ethylsulfanyl)but-3-en-2-one

4,4-bis(ethylsulfanyl)but-3-en-2-one (PubChem CID 12916500) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 4,4-bis(ethylsulfanyl)but-3-en-2-one.

Molecular Properties

Compound Name4,4-bis(ethylsulfanyl)but-3-en-2-one
PubChem CID12916500
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name4,4-bis(ethylsulfanyl)but-3-en-2-one
SMILESCCSC(=CC(C)=O)SCC
InChIInChI=1S/C8H14OS2/c1-4-10-8(11-5-2)6-7(3)9/h6H,4-5H2,1-3H3
InChIKeyBRGPUNSFSQIIFM-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-Bis(methylsulfanyl)but-3-en-2-one
CID 10942778
1,1-Bis(methylsulfanyl)pent-1-en-3-one
CID 14566452
5-Methylsulfanylthiophen-3-one
CID 14200531
Ethyl 3-oxo-1-butenyl sulfide
CID 71374963
(E)-4-(tert-butylthio)-3-buten-2-one
CID 12342530
Umznoogxhyzysj-snawjcmrsa-
CID 12529761
1-(1,3-Dithian-2-ylidene) propan-2-one
CID 11159611
1-(1,3-Dithiolan-2-ylidene)propan-2-one
CID 11400938
1-(1,3-Dithiolan-2-ylidene)butan-2-one
CID 72546926
2,6-Bis(methylsulfanyl)thiopyran-4-one
CID 85849574
2-Acetylmethylene-4-acetyl-1,3-dithiol
CID 85864110
4,4-Bis(butylsulfanyl)but-3-en-2-one
CID 85902578

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(ethylsulfanyl)but-3-en-2-one?
The IUPAC name of 4,4-bis(ethylsulfanyl)but-3-en-2-one (CID 12916500) is 4,4-bis(ethylsulfanyl)but-3-en-2-one.
What is the SMILES notation for 4,4-bis(ethylsulfanyl)but-3-en-2-one?
The canonical SMILES for 4,4-bis(ethylsulfanyl)but-3-en-2-one is CCSC(=CC(C)=O)SCC.
What is the InChIKey of 4,4-bis(ethylsulfanyl)but-3-en-2-one?
The InChIKey is BRGPUNSFSQIIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-4-10-8(11-5-2)6-7(3)9/h6H,4-5H2,1-3H3.
What are the key properties of 4,4-bis(ethylsulfanyl)but-3-en-2-one?
4,4-bis(ethylsulfanyl)but-3-en-2-one has a molecular weight of 190.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethylsulfanyl)but-3-en-2-one is sourced from PubChem (CID 12916500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).