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

C9H7F3O2S — CID 10537746

IUPAC(Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one
SMILESCS/C(=C\c1ccco1)C(=O)C(F)(F)F
InChIInChI=1S/C9H7F3O2S/c1-15-7(8(13)9(10,11)12)5-6-3-2-4-14-6/h2-5H,1H3/b7-5-
InChIKeyUTCOCGGPEVMHKD-ALCCZGGFSA-N
MW236.21 g/mol
LogP3.11
Rot. Bonds3

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

(Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one (PubChem CID 10537746) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one
PubChem CID10537746
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Name(Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one
SMILESCS/C(=C\c1ccco1)C(=O)C(F)(F)F
InChIInChI=1S/C9H7F3O2S/c1-15-7(8(13)9(10,11)12)5-6-3-2-4-14-6/h2-5H,1H3/b7-5-
InChIKeyUTCOCGGPEVMHKD-ALCCZGGFSA-N
XLogP3.11
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 53.11
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

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(2E)-2-(furan-2-ylmethylidene)butanal
CID 6435826
(2E)-2-(furan-2-ylmethylidene)-3-methylbutanal
CID 82111259
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
(Z)-2-bromo-3-(furan-2-yl)prop-2-enal
CID 14939228
formaldehyde;furan-2-carbaldehyde;propan-2-one
CID 159909330
(Z,4Z)-4-(furan-2-ylmethylidene)-3-methylpent-2-enedioic acid
CID 690378

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one (CID 10537746) is (Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one is CS/C(=C\c1ccco1)C(=O)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one?
The InChIKey is UTCOCGGPEVMHKD-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H7F3O2S/c1-15-7(8(13)9(10,11)12)5-6-3-2-4-14-6/h2-5H,1H3/b7-5-.
What are the key properties of (Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one?
(Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one has a molecular weight of 236.21 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-(furan-2-yl)-3-methylsulfanylbut-3-en-2-one is sourced from PubChem (CID 10537746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).