(3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene

C9H13FS — CID 142043696

IUPAC(3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene
SMILESC=C(SCC)/C(F)=C\C=C/C
InChIInChI=1S/C9H13FS/c1-4-6-7-9(10)8(3)11-5-2/h4,6-7H,3,5H2,1-2H3/b6-4-,9-7+
InChIKeyMTOKIUFAPTZZGQ-UNQQQNFISA-N
MW172.27 g/mol
LogP3.68
Rot. Bonds4

About (3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene

(3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene (PubChem CID 142043696) has the molecular formula C9H13FS and a molecular weight of 172.27 g/mol. Its IUPAC name is (3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene
PubChem CID142043696
Molecular FormulaC9H13FS
Molecular Weight172.27 g/mol
Exact Mass172.07
IUPAC Name(3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene
SMILESC=C(SCC)/C(F)=C\C=C/C
InChIInChI=1S/C9H13FS/c1-4-6-7-9(10)8(3)11-5-2/h4,6-7H,3,5H2,1-2H3/b6-4-,9-7+
InChIKeyMTOKIUFAPTZZGQ-UNQQQNFISA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene (CID 142043696) is (3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene is C=C(SCC)/C(F)=C\C=C/C.
What is the InChIKey of (3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene?
The InChIKey is MTOKIUFAPTZZGQ-UNQQQNFISA-N. The full InChI is InChI=1S/C9H13FS/c1-4-6-7-9(10)8(3)11-5-2/h4,6-7H,3,5H2,1-2H3/b6-4-,9-7+.
What are the key properties of (3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene?
(3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene has a molecular weight of 172.27 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-ethylsulfanyl-3-fluorohepta-1,3,5-triene is sourced from PubChem (CID 142043696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).