1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene

C11H11F3S — CID 102074972

IUPAC1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene
SMILESC/C(=C\C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C11H11F3S/c1-8-3-5-10(6-4-8)15-9(2)7-11(12,13)14/h3-7H,1-2H3/b9-7+
InChIKeyZQHHENHAKFZRBP-VQHVLOKHSA-N
MW232.27 g/mol
LogP4.55
Rot. Bonds2

About 1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene

1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene (PubChem CID 102074972) has the molecular formula C11H11F3S and a molecular weight of 232.27 g/mol. Its IUPAC name is 1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene
PubChem CID102074972
Molecular FormulaC11H11F3S
Molecular Weight232.27 g/mol
Exact Mass232.05
IUPAC Name1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene
SMILESC/C(=C\C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C11H11F3S/c1-8-3-5-10(6-4-8)15-9(2)7-11(12,13)14/h3-7H,1-2H3/b9-7+
InChIKeyZQHHENHAKFZRBP-VQHVLOKHSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene?
The IUPAC name of 1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene (CID 102074972) is 1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene is C/C(=C\C(F)(F)F)Sc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene?
The InChIKey is ZQHHENHAKFZRBP-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H11F3S/c1-8-3-5-10(6-4-8)15-9(2)7-11(12,13)14/h3-7H,1-2H3/b9-7+.
What are the key properties of 1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene?
1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene has a molecular weight of 232.27 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 102074972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).