(2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene

C8H12F2S — CID 143402998

IUPAC(2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene
SMILESCSC(C)/C=C\C(F)=C/CF
InChIInChI=1S/C8H12F2S/c1-7(11-2)3-4-8(10)5-6-9/h3-5,7H,6H2,1-2H3/b4-3-,8-5+
InChIKeyFTHMCLBVXZJVEK-HMRFFJRGSA-N
MW178.25 g/mol
LogP3.12
Rot. Bonds4

About (2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene

(2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene (PubChem CID 143402998) has the molecular formula C8H12F2S and a molecular weight of 178.25 g/mol. Its IUPAC name is (2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene
PubChem CID143402998
Molecular FormulaC8H12F2S
Molecular Weight178.25 g/mol
Exact Mass178.06
IUPAC Name(2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene
SMILESCSC(C)/C=C\C(F)=C/CF
InChIInChI=1S/C8H12F2S/c1-7(11-2)3-4-8(10)5-6-9/h3-5,7H,6H2,1-2H3/b4-3-,8-5+
InChIKeyFTHMCLBVXZJVEK-HMRFFJRGSA-N
XLogP3.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 53.12
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 (2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene?
The IUPAC name of (2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene (CID 143402998) is (2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene.
What is the SMILES notation for (2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene?
The canonical SMILES for (2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene is CSC(C)/C=C\C(F)=C/CF.
What is the InChIKey of (2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene?
The InChIKey is FTHMCLBVXZJVEK-HMRFFJRGSA-N. The full InChI is InChI=1S/C8H12F2S/c1-7(11-2)3-4-8(10)5-6-9/h3-5,7H,6H2,1-2H3/b4-3-,8-5+.
What are the key properties of (2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene?
(2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene has a molecular weight of 178.25 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1,3-difluoro-6-methylsulfanylhepta-2,4-diene is sourced from PubChem (CID 143402998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).