1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene

C10H9FS — CID 23237100

IUPAC1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene
SMILESC=C=C(F)Sc1ccc(C)cc1
InChIInChI=1S/C10H9FS/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,1H2,2H3
InChIKeyIWKWSXQXJCBKLH-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.68
Rot. Bonds2

About 1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene

1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene (PubChem CID 23237100) has the molecular formula C10H9FS and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene
PubChem CID23237100
Molecular FormulaC10H9FS
Molecular Weight180.25 g/mol
Exact Mass180.04
IUPAC Name1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene
SMILESC=C=C(F)Sc1ccc(C)cc1
InChIInChI=1S/C10H9FS/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,1H2,2H3
InChIKeyIWKWSXQXJCBKLH-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene?
The IUPAC name of 1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene (CID 23237100) is 1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene?
The canonical SMILES for 1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene is C=C=C(F)Sc1ccc(C)cc1.
What is the InChIKey of 1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene?
The InChIKey is IWKWSXQXJCBKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FS/c1-3-10(11)12-9-6-4-8(2)5-7-9/h4-7H,1H2,2H3.
What are the key properties of 1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene?
1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene has a molecular weight of 180.25 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene is sourced from PubChem (CID 23237100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).