(Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one

C10H6ClF3OS — CID 134980462

IUPAC(Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C\Sc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H6ClF3OS/c11-7-1-3-8(4-2-7)16-6-5-9(15)10(12,13)14/h1-6H/b6-5-
InChIKeyAXQGKINNJKLIEN-WAYWQWQTSA-N
MW266.67 g/mol
LogP4.08
Rot. Bonds3

About (Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one

(Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one (PubChem CID 134980462) has the molecular formula C10H6ClF3OS and a molecular weight of 266.67 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one
PubChem CID134980462
Molecular FormulaC10H6ClF3OS
Molecular Weight266.67 g/mol
Exact Mass265.98
IUPAC Name(Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C\Sc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H6ClF3OS/c11-7-1-3-8(4-2-7)16-6-5-9(15)10(12,13)14/h1-6H/b6-5-
InChIKeyAXQGKINNJKLIEN-WAYWQWQTSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.67
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one (CID 134980462) is (Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one is O=C(/C=C\Sc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is AXQGKINNJKLIEN-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H6ClF3OS/c11-7-1-3-8(4-2-7)16-6-5-9(15)10(12,13)14/h1-6H/b6-5-.
What are the key properties of (Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one?
(Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 266.67 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorophenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 134980462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).