4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene

C9H13FS — CID 123406958

IUPAC4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
SMILESC=CC(CSC)=C(F)C=CC
InChIInChI=1S/C9H13FS/c1-4-6-9(10)8(5-2)7-11-3/h4-6H,2,7H2,1,3H3
InChIKeyPEFRINIGFFSSPQ-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.34
Rot. Bonds4

About 4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene

4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene (PubChem CID 123406958) has the molecular formula C9H13FS and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
PubChem CID123406958
Molecular FormulaC9H13FS
Molecular Weight172.27 g/mol
Exact Mass172.07
IUPAC Name4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
SMILESC=CC(CSC)=C(F)C=CC
InChIInChI=1S/C9H13FS/c1-4-6-9(10)8(5-2)7-11-3/h4-6H,2,7H2,1,3H3
InChIKeyPEFRINIGFFSSPQ-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2H-thiopyran
CID 18974596
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
2-fluoro-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]cyclohepta-1,3,5-triene
CID 132198726
(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene
CID 134569800
3-Fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 139457690
(3Z)-4-methyl-3-[(2E)-3-(trifluoromethyl)penta-2,4-dienylidene]thiophene
CID 142164344
(3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene
CID 142221692
(3Z)-4-chloro-2-fluoro-3-(propylsulfanylmethyl)hexa-1,3,5-triene
CID 142939621
(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene
CID 143267537
(3E)-4-fluoro-3-methyl-2-methylsulfanylhexa-1,3,5-triene
CID 144403115
(3Z)-5-methylidene-7-methylsulfanyl-2-(trifluoromethyl)hepta-1,3-diene
CID 144530557

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene?
The IUPAC name of 4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene (CID 123406958) is 4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene.
What is the SMILES notation for 4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene?
The canonical SMILES for 4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene is C=CC(CSC)=C(F)C=CC.
What is the InChIKey of 4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene?
The InChIKey is PEFRINIGFFSSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FS/c1-4-6-9(10)8(5-2)7-11-3/h4-6H,2,7H2,1,3H3.
What are the key properties of 4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene?
4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene has a molecular weight of 172.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene is sourced from PubChem (CID 123406958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).