1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene

C9H14F2S — CID 58962885

IUPAC1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene
SMILESC=C(CCC(C)=C(F)F)CSC
InChIInChI=1S/C9H14F2S/c1-7(6-12-3)4-5-8(2)9(10)11/h1,4-6H2,2-3H3
InChIKeyRJCSAOWJIWCGJR-UHFFFAOYSA-N
MW192.27 g/mol
LogP3.86
Rot. Bonds5

About 1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene

1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene (PubChem CID 58962885) has the molecular formula C9H14F2S and a molecular weight of 192.27 g/mol. Its IUPAC name is 1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene.

Molecular Properties

Compound Name1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene
PubChem CID58962885
Molecular FormulaC9H14F2S
Molecular Weight192.27 g/mol
Exact Mass192.08
IUPAC Name1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene
SMILESC=C(CCC(C)=C(F)F)CSC
InChIInChI=1S/C9H14F2S/c1-7(6-12-3)4-5-8(2)9(10)11/h1,4-6H2,2-3H3
InChIKeyRJCSAOWJIWCGJR-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene?
The IUPAC name of 1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene (CID 58962885) is 1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene.
What is the SMILES notation for 1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene?
The canonical SMILES for 1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene is C=C(CCC(C)=C(F)F)CSC.
What is the InChIKey of 1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene?
The InChIKey is RJCSAOWJIWCGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2S/c1-7(6-12-3)4-5-8(2)9(10)11/h1,4-6H2,2-3H3.
What are the key properties of 1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene?
1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene has a molecular weight of 192.27 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methyl-5-(methylsulfanylmethyl)hexa-1,5-diene is sourced from PubChem (CID 58962885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).