(3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene

C9H12ClFS — CID 142221692

IUPAC(3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene
SMILESC=C/C(Cl)=C(/CSCC)C(=C)F
InChIInChI=1S/C9H12ClFS/c1-4-9(10)8(7(3)11)6-12-5-2/h4H,1,3,5-6H2,2H3/b9-8+
InChIKeyLQVOWYQKMDEXLG-CMDGGOBGSA-N
MW206.71 g/mol
LogP3.90
Rot. Bonds5

About (3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene

(3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene (PubChem CID 142221692) has the molecular formula C9H12ClFS and a molecular weight of 206.71 g/mol. Its IUPAC name is (3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene
PubChem CID142221692
Molecular FormulaC9H12ClFS
Molecular Weight206.71 g/mol
Exact Mass206.03
IUPAC Name(3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene
SMILESC=C/C(Cl)=C(/CSCC)C(=C)F
InChIInChI=1S/C9H12ClFS/c1-4-9(10)8(7(3)11)6-12-5-2/h4H,1,3,5-6H2,2H3/b9-8+
InChIKeyLQVOWYQKMDEXLG-CMDGGOBGSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.71
LogP ≤ 53.90
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-Fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123406958
(3Z)-4-chloro-2-fluoro-3-(propylsulfanylmethyl)hexa-1,3,5-triene
CID 142939621
(3E)-4-fluoro-3-methyl-2-methylsulfanylhexa-1,3,5-triene
CID 144403115
6-Chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123985485
(3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene
CID 142185327
(3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
CID 143403085
(1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
CID 143959185
(3Z)-2-chloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene
CID 144115206

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene?
The IUPAC name of (3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene (CID 142221692) is (3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene.
What is the SMILES notation for (3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene?
The canonical SMILES for (3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene is C=C/C(Cl)=C(/CSCC)C(=C)F.
What is the InChIKey of (3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene?
The InChIKey is LQVOWYQKMDEXLG-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H12ClFS/c1-4-9(10)8(7(3)11)6-12-5-2/h4H,1,3,5-6H2,2H3/b9-8+.
What are the key properties of (3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene?
(3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene has a molecular weight of 206.71 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene is sourced from PubChem (CID 142221692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).