(Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one

C5H5F3OS — CID 45120064

IUPAC(Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
SMILESCS/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C5H5F3OS/c1-10-3-2-4(9)5(6,7)8/h2-3H,1H3/b3-2-
InChIKeyKTHAYNCBTQGQKF-IHWYPQMZSA-N
MW170.16 g/mol
LogP1.99
Rot. Bonds2

About (Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one

(Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one (PubChem CID 45120064) has the molecular formula C5H5F3OS and a molecular weight of 170.16 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
PubChem CID45120064
Molecular FormulaC5H5F3OS
Molecular Weight170.16 g/mol
Exact Mass170.00
IUPAC Name(Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
SMILESCS/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C5H5F3OS/c1-10-3-2-4(9)5(6,7)8/h2-3H,1H3/b3-2-
InChIKeyKTHAYNCBTQGQKF-IHWYPQMZSA-N
XLogP1.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.99
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

1,1,1-Trifluoro-4,4-bis(methylthio)-3-buten-2-one
CID 14127909
1,1,1-Trifluoro-4-(methylsulfanyl)but-3-en-2-one
CID 57358203
(E)-4-(pentafluoro-lambda6-sulfanyl)but-3-en-2-one
CID 101391808
1,1,1-Trifluoro-3-(methylthio)but-3-en-2-one
CID 129878348
beta-(Trifluoroacetyl)vinyl sulfide
CID 129878630
(E)-4-methylsulfanyl-but-3-en-2-one
CID 12529760
4-Ethylsulfanyl-1,1,1-trifluorobut-3-en-2-one
CID 57313733
(E)-1,1,1-trifluoro-4-sulfanylbut-3-en-2-one
CID 88602335
(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
3-Buten-2-one, 4-(methylthio)-
CID 12091240
(Z)-4-methylsulfanylbut-3-en-2-one
CID 45085103

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one (CID 45120064) is (Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one is CS/C=C\C(=O)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one?
The InChIKey is KTHAYNCBTQGQKF-IHWYPQMZSA-N. The full InChI is InChI=1S/C5H5F3OS/c1-10-3-2-4(9)5(6,7)8/h2-3H,1H3/b3-2-.
What are the key properties of (Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one?
(Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one has a molecular weight of 170.16 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one is sourced from PubChem (CID 45120064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).