3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene

C11H15FS — CID 139457690

IUPAC3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene
SMILESCCCSCC1=C(F)C=CCC=C1
InChIInChI=1S/C11H15FS/c1-2-8-13-9-10-6-4-3-5-7-11(10)12/h4-7H,2-3,8-9H2,1H3
InChIKeyIFJCZERAAOUAOT-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.87
Rot. Bonds4

About 3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene

3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene (PubChem CID 139457690) has the molecular formula C11H15FS and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene
PubChem CID139457690
Molecular FormulaC11H15FS
Molecular Weight198.31 g/mol
Exact Mass198.09
IUPAC Name3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene
SMILESCCCSCC1=C(F)C=CCC=C1
InChIInChI=1S/C11H15FS/c1-2-8-13-9-10-6-4-3-5-7-11(10)12/h4-7H,2-3,8-9H2,1H3
InChIKeyIFJCZERAAOUAOT-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methylcyclopenta[b]thiophene
CID 21095561
Thiaazulene
CID 22111386
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
10-Fluoro-4,7-dimethyl-5lambda6-thiaspiro[4.5]deca-1(5),3,5(10),6,8-pentaene
CID 90896513
13-Fluoro-5-thiatricyclo[8.4.0.02,6]tetradeca-1,3,6,8,10,13-hexaene
CID 91527849
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
4-Fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123406958
1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane
CID 129140553
2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene
CID 130391136
2-fluoro-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]cyclohepta-1,3,5-triene
CID 132198726

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene (CID 139457690) is 3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene is CCCSCC1=C(F)C=CCC=C1.
What is the InChIKey of 3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene?
The InChIKey is IFJCZERAAOUAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FS/c1-2-8-13-9-10-6-4-3-5-7-11(10)12/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene?
3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene has a molecular weight of 198.31 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 139457690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).