(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene

C10H13F3S — CID 134569800

IUPAC(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene
SMILESC=C(SC)C(/C=C\CC(F)(F)F)=C/C
InChIInChI=1S/C10H13F3S/c1-4-9(8(2)14-3)6-5-7-10(11,12)13/h4-6H,2,7H2,1,3H3/b6-5-,9-4+
InChIKeyOCUDZLRROOZWJO-CXBDEZGUSA-N
MW222.27 g/mol
LogP4.32
Rot. Bonds4

About (3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene

(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene (PubChem CID 134569800) has the molecular formula C10H13F3S and a molecular weight of 222.27 g/mol. Its IUPAC name is (3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene.

Molecular Properties

Compound Name(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene
PubChem CID134569800
Molecular FormulaC10H13F3S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene
SMILESC=C(SC)C(/C=C\CC(F)(F)F)=C/C
InChIInChI=1S/C10H13F3S/c1-4-9(8(2)14-3)6-5-7-10(11,12)13/h4-6H,2,7H2,1,3H3/b6-5-,9-4+
InChIKeyOCUDZLRROOZWJO-CXBDEZGUSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 54.32
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,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene?
The IUPAC name of (3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene (CID 134569800) is (3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene.
What is the SMILES notation for (3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene?
The canonical SMILES for (3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene is C=C(SC)C(/C=C\CC(F)(F)F)=C/C.
What is the InChIKey of (3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene?
The InChIKey is OCUDZLRROOZWJO-CXBDEZGUSA-N. The full InChI is InChI=1S/C10H13F3S/c1-4-9(8(2)14-3)6-5-7-10(11,12)13/h4-6H,2,7H2,1,3H3/b6-5-,9-4+.
What are the key properties of (3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene?
(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene has a molecular weight of 222.27 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene is sourced from PubChem (CID 134569800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).