1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene

C10H9F3S — CID 16720496

IUPAC1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
SMILESCc1ccc(S/C=C/C(F)(F)F)cc1
InChIInChI=1S/C10H9F3S/c1-8-2-4-9(5-3-8)14-7-6-10(11,12)13/h2-7H,1H3/b7-6+
InChIKeyXUOIOTQFOOCXAQ-VOTSOKGWSA-N
MW218.24 g/mol
LogP4.16
Rot. Bonds2

About 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene

1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene (PubChem CID 16720496) has the molecular formula C10H9F3S and a molecular weight of 218.24 g/mol. Its IUPAC name is 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
PubChem CID16720496
Molecular FormulaC10H9F3S
Molecular Weight218.24 g/mol
Exact Mass218.04
IUPAC Name1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
SMILESCc1ccc(S/C=C/C(F)(F)F)cc1
InChIInChI=1S/C10H9F3S/c1-8-2-4-9(5-3-8)14-7-6-10(11,12)13/h2-7H,1H3/b7-6+
InChIKeyXUOIOTQFOOCXAQ-VOTSOKGWSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 54.16
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)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The IUPAC name of 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene (CID 16720496) is 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene is Cc1ccc(S/C=C/C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The InChIKey is XUOIOTQFOOCXAQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H9F3S/c1-8-2-4-9(5-3-8)14-7-6-10(11,12)13/h2-7H,1H3/b7-6+.
What are the key properties of 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene has a molecular weight of 218.24 g/mol, XLogP of 4.16, 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)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 16720496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).