(3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene

C11H13ClF4S — CID 142240817

IUPAC(3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene
SMILESC=C(Cl)/C=C\C(=C/C)SC(C)C(F)(F)C(F)F
InChIInChI=1S/C11H13ClF4S/c1-4-9(6-5-7(2)12)17-8(3)11(15,16)10(13)14/h4-6,8,10H,2H2,1,3H3/b6-5-,9-4+
InChIKeyBVSTWESYTNNLFE-CXBDEZGUSA-N
MW288.74 g/mol
LogP5.22
Rot. Bonds6

About (3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene

(3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene (PubChem CID 142240817) has the molecular formula C11H13ClF4S and a molecular weight of 288.74 g/mol. Its IUPAC name is (3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene
PubChem CID142240817
Molecular FormulaC11H13ClF4S
Molecular Weight288.74 g/mol
Exact Mass288.04
IUPAC Name(3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene
SMILESC=C(Cl)/C=C\C(=C/C)SC(C)C(F)(F)C(F)F
InChIInChI=1S/C11H13ClF4S/c1-4-9(6-5-7(2)12)17-8(3)11(15,16)10(13)14/h4-6,8,10H,2H2,1,3H3/b6-5-,9-4+
InChIKeyBVSTWESYTNNLFE-CXBDEZGUSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.74
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5E)-5-(2-chloro-1,1,2,2-tetrafluoroethyl)sulfanylhepta-1,3,5-triene
CID 175613699
6-Chloro-3-propylsulfanylhepta-1,3,5-triene
CID 123414853

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene (CID 142240817) is (3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene is C=C(Cl)/C=C\C(=C/C)SC(C)C(F)(F)C(F)F.
What is the InChIKey of (3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene?
The InChIKey is BVSTWESYTNNLFE-CXBDEZGUSA-N. The full InChI is InChI=1S/C11H13ClF4S/c1-4-9(6-5-7(2)12)17-8(3)11(15,16)10(13)14/h4-6,8,10H,2H2,1,3H3/b6-5-,9-4+.
What are the key properties of (3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene?
(3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene has a molecular weight of 288.74 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene is sourced from PubChem (CID 142240817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).