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

Name: 1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₂₀F₆S — CID 170354868

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane
PubChem CID	170354868
Molecular Formula	C₁₃H₂₀F₆S
Molecular Weight	322.36 g/mol
Exact Mass	322.12
IUPAC Name	1,1,1-trifluoro-4-methylidene-2-(methylsulfanylmethyl)-2-(trifluoromethyl)nonane
SMILES	C=C(CCCCC)CC(CSC)(C(F)(F)F)C(F)(F)F
InChI	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
InChIKey	WKHLPFQUMMMIJV-UHFFFAOYSA-N
XLogP	5.99
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	8
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	322.36
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 170354868 — identifiers, structure, computed properties (public domain)

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