1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one

C9H14OS2 — CID 57241956

IUPAC1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one
SMILESCCSC=CC(=O)C=CSCC
InChIInChI=1S/C9H14OS2/c1-3-11-7-5-9(10)6-8-12-4-2/h5-8H,3-4H2,1-2H3
InChIKeyQACYZRMTPFDVQX-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.09
Rot. Bonds6

About 1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one

1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one (PubChem CID 57241956) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one
PubChem CID57241956
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC Name1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one
SMILESCCSC=CC(=O)C=CSCC
InChIInChI=1S/C9H14OS2/c1-3-11-7-5-9(10)6-8-12-4-2/h5-8H,3-4H2,1-2H3
InChIKeyQACYZRMTPFDVQX-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.09
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(ethylsulfanyl)but-3-en-2-one
CID 12916500
(E)-4-methylsulfanyl-but-3-en-2-one
CID 12529760
Ethyl 3-oxo-1-butenyl sulfide
CID 71374963
(E)-4-(tert-butylthio)-3-buten-2-one
CID 12342530
Umznoogxhyzysj-snawjcmrsa-
CID 12529761
5-(Methylsulfanyl)pent-1-en-3-one
CID 12751300
1-(Ethylsulfanyl)but-3-en-2-one
CID 65573963
2-Acetylmethylene-4-acetyl-1,3-dithiol
CID 85864110
4,4-Bis(butylsulfanyl)but-3-en-2-one
CID 85902578
2-methylthio-4H-thiopyrane-4-one
CID 129646382
Bis(acetylvinyl) sulfide
CID 129704369
7-Ethylsulfanylhepta-3,4-dien-2-one
CID 135051626

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one?
The IUPAC name of 1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one (CID 57241956) is 1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one?
The canonical SMILES for 1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one is CCSC=CC(=O)C=CSCC.
What is the InChIKey of 1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one?
The InChIKey is QACYZRMTPFDVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS2/c1-3-11-7-5-9(10)6-8-12-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of 1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one?
1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one has a molecular weight of 202.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(ethylsulfanyl)penta-1,4-dien-3-one is sourced from PubChem (CID 57241956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).