(E)-4-ethylsulfanylbut-3-en-2-one

C6H10OS — CID 12529761

IUPAC(E)-4-ethylsulfanylbut-3-en-2-one
SMILESCCS/C=C/C(C)=O
InChIInChI=1S/C6H10OS/c1-3-8-5-4-6(2)7/h4-5H,3H2,1-2H3/b5-4+
InChIKeyUMZNOOGXHYZYSJ-SNAWJCMRSA-N
MW130.21 g/mol
LogP1.84
Rot. Bonds3

About (E)-4-ethylsulfanylbut-3-en-2-one

(E)-4-ethylsulfanylbut-3-en-2-one (PubChem CID 12529761) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is (E)-4-ethylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-ethylsulfanylbut-3-en-2-one
PubChem CID12529761
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name(E)-4-ethylsulfanylbut-3-en-2-one
SMILESCCS/C=C/C(C)=O
InChIInChI=1S/C6H10OS/c1-3-8-5-4-6(2)7/h4-5H,3H2,1-2H3/b5-4+
InChIKeyUMZNOOGXHYZYSJ-SNAWJCMRSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4H-thiopyran-4-one
CID 136793
thiophen-3(2H)-one
CID 13682918
4,4-Bis(ethylsulfanyl)but-3-en-2-one
CID 12916500
(E)-4-methylsulfanyl-but-3-en-2-one
CID 12529760
2-methylthiophen-3(2H)-one
CID 14591614
Ethyl 3-oxo-1-butenyl sulfide
CID 71374963
4-Mercaptobut en-3-2-one
CID 88666921
4-Ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one
CID 57313733
(E)-4-(tert-butylthio)-3-buten-2-one
CID 12342530
5-(Methylsulfanyl)pent-1-en-3-one
CID 12751300
5-(Methylsulfanyl)pent-3-EN-2-one
CID 20521785
1-(Ethylsulfanyl)but-3-en-2-one
CID 65573963

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethylsulfanylbut-3-en-2-one?
The IUPAC name of (E)-4-ethylsulfanylbut-3-en-2-one (CID 12529761) is (E)-4-ethylsulfanylbut-3-en-2-one.
What is the SMILES notation for (E)-4-ethylsulfanylbut-3-en-2-one?
The canonical SMILES for (E)-4-ethylsulfanylbut-3-en-2-one is CCS/C=C/C(C)=O.
What is the InChIKey of (E)-4-ethylsulfanylbut-3-en-2-one?
The InChIKey is UMZNOOGXHYZYSJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H10OS/c1-3-8-5-4-6(2)7/h4-5H,3H2,1-2H3/b5-4+.
What are the key properties of (E)-4-ethylsulfanylbut-3-en-2-one?
(E)-4-ethylsulfanylbut-3-en-2-one has a molecular weight of 130.21 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethylsulfanylbut-3-en-2-one is sourced from PubChem (CID 12529761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).