4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one

C6H7F3OS — CID 57313733

IUPAC4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one
SMILESCCSC=CC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3OS/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3
InChIKeyDXUKFBVUONJTPD-UHFFFAOYSA-N
MW184.18 g/mol
LogP2.38
Rot. Bonds3

About 4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one

4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one (PubChem CID 57313733) has the molecular formula C6H7F3OS and a molecular weight of 184.18 g/mol. Its IUPAC name is 4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one
PubChem CID57313733
Molecular FormulaC6H7F3OS
Molecular Weight184.18 g/mol
Exact Mass184.02
IUPAC Name4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one
SMILESCCSC=CC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3OS/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3
InChIKeyDXUKFBVUONJTPD-UHFFFAOYSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.18
LogP ≤ 52.38
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

(Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
CID 45120064
1,1,1-Trifluoro-4-(methylsulfanyl)but-3-en-2-one
CID 57358203
1,1,1-Trifluoro-3-(methylthio)but-3-en-2-one
CID 129878348
beta-(Trifluoroacetyl)vinyl sulfide
CID 129878630
Ethyl 3-oxo-1-butenyl sulfide
CID 71374963
(E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one
CID 88602335
Umznoogxhyzysj-snawjcmrsa-
CID 12529761
(E)-1,1,1-trifluoro-4-methylsulfonylbut-3-en-2-one
CID 11424213
(E)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
CID 21662783
(E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
CID 162596893
(Z)-4-ethylsulfanylbut-3-en-2-one
CID 92016119
1-Ethylsulfanylpenta-1,4-dien-3-one
CID 175453193

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one (CID 57313733) is 4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one is CCSC=CC(=O)C(F)(F)F.
What is the InChIKey of 4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is DXUKFBVUONJTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3OS/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3.
What are the key properties of 4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one?
4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 184.18 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 57313733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).