3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene

C8H10ClFS — CID 123605818

IUPAC3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene
SMILESC=CC(Cl)=C(SC)C(F)=CC
InChIInChI=1S/C8H10ClFS/c1-4-6(9)8(11-3)7(10)5-2/h4-5H,1H2,2-3H3
InChIKeyBUVARWTVOBXKTI-UHFFFAOYSA-N
MW192.69 g/mol
LogP3.86
Rot. Bonds3

About 3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene

3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene (PubChem CID 123605818) has the molecular formula C8H10ClFS and a molecular weight of 192.69 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene
PubChem CID123605818
Molecular FormulaC8H10ClFS
Molecular Weight192.69 g/mol
Exact Mass192.02
IUPAC Name3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene
SMILESC=CC(Cl)=C(SC)C(F)=CC
InChIInChI=1S/C8H10ClFS/c1-4-6(9)8(11-3)7(10)5-2/h4-5H,1H2,2-3H3
InChIKeyBUVARWTVOBXKTI-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 53.86
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

(2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene
CID 139417196
(3E,5Z)-2-fluoro-3-methylsulfanylhepta-1,3,5-triene
CID 143284367
(3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene
CID 143306108
2-Chloro-5-methylsulfanylhexa-1,3,5-triene
CID 123187716
(3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene
CID 142318528
(3Z,5Z)-4-chloro-3-methylsulfanylhepta-1,3,5-triene
CID 143094066
(2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene
CID 143306021
(3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene
CID 143911288
(1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene
CID 142250745
(2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene
CID 142935994

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of 3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene (CID 123605818) is 3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for 3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for 3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene is C=CC(Cl)=C(SC)C(F)=CC.
What is the InChIKey of 3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene?
The InChIKey is BUVARWTVOBXKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFS/c1-4-6(9)8(11-3)7(10)5-2/h4-5H,1H2,2-3H3.
What are the key properties of 3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene?
3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene has a molecular weight of 192.69 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 123605818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).