1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane

C13H20F6S — CID 170354868

IUPAC1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane
SMILESC=C(CCCCC)CC(CSC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6S/c1-4-5-6-7-10(2)8-11(9-20-3,12(14,15)16)13(17,18)19/h2,4-9H2,1,3H3
InChIKeyWKHLPFQUMMMIJV-UHFFFAOYSA-N
MW322.36 g/mol
LogP5.99
Rot. Bonds8

About 1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane

1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane (PubChem CID 170354868) has the molecular formula C13H20F6S and a molecular weight of 322.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane
PubChem CID170354868
Molecular FormulaC13H20F6S
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane
SMILESC=C(CCCCC)CC(CSC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6S/c1-4-5-6-7-10(2)8-11(9-20-3,12(14,15)16)13(17,18)19/h2,4-9H2,1,3H3
InChIKeyWKHLPFQUMMMIJV-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.36
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane?
The IUPAC name of 1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane (CID 170354868) is 1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane.
What is the SMILES notation for 1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane?
The canonical SMILES for 1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane is C=C(CCCCC)CC(CSC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane?
The InChIKey is WKHLPFQUMMMIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6S/c1-4-5-6-7-10(2)8-11(9-20-3,12(14,15)16)13(17,18)19/h2,4-9H2,1,3H3.
What are the key properties of 1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane?
1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane has a molecular weight of 322.36 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane is sourced from PubChem (CID 170354868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).