(3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene

C9H9ClF4S — CID 175613699

IUPAC(3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)SC(F)(F)C(F)(F)Cl
InChIInChI=1S/C9H9ClF4S/c1-3-5-6-7(4-2)15-9(13,14)8(10,11)12/h3-6H,1H2,2H3/b6-5-,7-4+
InChIKeyPWECEZHCMJVUSE-IUQJDUBZSA-N
MW260.68 g/mol
LogP4.79
Rot. Bonds5

About (3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene

(3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene (PubChem CID 175613699) has the molecular formula C9H9ClF4S and a molecular weight of 260.68 g/mol. Its IUPAC name is (3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene
PubChem CID175613699
Molecular FormulaC9H9ClF4S
Molecular Weight260.68 g/mol
Exact Mass260.00
IUPAC Name(3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)SC(F)(F)C(F)(F)Cl
InChIInChI=1S/C9H9ClF4S/c1-3-5-6-7(4-2)15-9(13,14)8(10,11)12/h3-6H,1H2,2H3/b6-5-,7-4+
InChIKeyPWECEZHCMJVUSE-IUQJDUBZSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene (CID 175613699) is (3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene is C=C/C=C\C(=C/C)SC(F)(F)C(F)(F)Cl.
What is the InChIKey of (3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene?
The InChIKey is PWECEZHCMJVUSE-IUQJDUBZSA-N. The full InChI is InChI=1S/C9H9ClF4S/c1-3-5-6-7(4-2)15-9(13,14)8(10,11)12/h3-6H,1H2,2H3/b6-5-,7-4+.
What are the key properties of (3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene?
(3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene has a molecular weight of 260.68 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene is sourced from PubChem (CID 175613699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).