(8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane

C12H22F2OS — CID 170598692

IUPAC(8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane
SMILESC=C(C=S(C)(C)=O)CCCCCC(C)(F)F
InChIInChI=1S/C12H22F2OS/c1-11(10-16(3,4)15)8-6-5-7-9-12(2,13)14/h10H,1,5-9H2,2-4H3
InChIKeyGWJJKFYFJHNXMF-UHFFFAOYSA-N
MW252.37 g/mol
LogP3.49
Rot. Bonds7

About (8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane

(8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane (PubChem CID 170598692) has the molecular formula C12H22F2OS and a molecular weight of 252.37 g/mol. Its IUPAC name is (8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name(8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane
PubChem CID170598692
Molecular FormulaC12H22F2OS
Molecular Weight252.37 g/mol
Exact Mass252.14
IUPAC Name(8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane
SMILESC=C(C=S(C)(C)=O)CCCCCC(C)(F)F
InChIInChI=1S/C12H22F2OS/c1-11(10-16(3,4)15)8-6-5-7-9-12(2,13)14/h10H,1,5-9H2,2-4H3
InChIKeyGWJJKFYFJHNXMF-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(8,8-Difluoro-2-methylidenenonylidene)-dimethyl-oxo-lambda6-sulfane;ethane
CID 170598691
(Z)-2-methyl-1-(trifluoromethylsulfonyl)oct-1-ene
CID 15271926
(E)-2-methyl-1-(trifluoromethylsulfonyl)oct-1-ene
CID 102062294
2-Methyl-3-(trifluoromethylsulfanyl)undec-1-ene
CID 102296494

Frequently Asked Questions

What is the IUPAC name of (8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane?
The IUPAC name of (8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane (CID 170598692) is (8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for (8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for (8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane is C=C(C=S(C)(C)=O)CCCCCC(C)(F)F.
What is the InChIKey of (8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane?
The InChIKey is GWJJKFYFJHNXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2OS/c1-11(10-16(3,4)15)8-6-5-7-9-12(2,13)14/h10H,1,5-9H2,2-4H3.
What are the key properties of (8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane?
(8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane has a molecular weight of 252.37 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-difluoro-2-methylidenenonylidene)-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 170598692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).