2-bromo-1,1-difluoro-1-methylsulfanylundecane

C12H23BrF2S — CID 10903197

IUPAC2-bromo-1,1-difluoro-1-methylsulfanylundecane
SMILESCCCCCCCCCC(Br)C(F)(F)SC
InChIInChI=1S/C12H23BrF2S/c1-3-4-5-6-7-8-9-10-11(13)12(14,15)16-2/h11H,3-10H2,1-2H3
InChIKeyWXGPAUVUFYLSPB-UHFFFAOYSA-N
MW317.28 g/mol
LogP5.85
Rot. Bonds10

About 2-bromo-1,1-difluoro-1-methylsulfanylundecane

2-bromo-1,1-difluoro-1-methylsulfanylundecane (PubChem CID 10903197) has the molecular formula C12H23BrF2S and a molecular weight of 317.28 g/mol. Its IUPAC name is 2-bromo-1,1-difluoro-1-methylsulfanylundecane.

Molecular Properties

Compound Name2-bromo-1,1-difluoro-1-methylsulfanylundecane
PubChem CID10903197
Molecular FormulaC12H23BrF2S
Molecular Weight317.28 g/mol
Exact Mass316.07
IUPAC Name2-bromo-1,1-difluoro-1-methylsulfanylundecane
SMILESCCCCCCCCCC(Br)C(F)(F)SC
InChIInChI=1S/C12H23BrF2S/c1-3-4-5-6-7-8-9-10-11(13)12(14,15)16-2/h11H,3-10H2,1-2H3
InChIKeyWXGPAUVUFYLSPB-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.28
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-1,1,1-trifluorodecane
CID 98120472
5,6-dibromo-5-butyltetradecane
CID 151305284
3-bromo-2-methylheptadecan-2-ol
CID 141275323
2,2,3-tribromodecan-1-ol
CID 141280818
6-bromopentadecane
CID 86639780
12-bromodotriacontane
CID 122613066
1,1,1-trifluoro-2-(trifluoromethyl)octane
CID 87708107
1,1,1-trifluoro-2-(trifluoromethyl)undecane
CID 150236240
2-bromo-1-fluorododecane
CID 12938124
4-(1,1-dibromoethyl)-1,1,1-trifluorododecane
CID 151761028
(5R)-5-(trifluoromethylsulfanyl)pentadecane
CID 132524326
1-bromohexadecan-1-ol
CID 22463419

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1-difluoro-1-methylsulfanylundecane?
The IUPAC name of 2-bromo-1,1-difluoro-1-methylsulfanylundecane (CID 10903197) is 2-bromo-1,1-difluoro-1-methylsulfanylundecane.
What is the SMILES notation for 2-bromo-1,1-difluoro-1-methylsulfanylundecane?
The canonical SMILES for 2-bromo-1,1-difluoro-1-methylsulfanylundecane is CCCCCCCCCC(Br)C(F)(F)SC.
What is the InChIKey of 2-bromo-1,1-difluoro-1-methylsulfanylundecane?
The InChIKey is WXGPAUVUFYLSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrF2S/c1-3-4-5-6-7-8-9-10-11(13)12(14,15)16-2/h11H,3-10H2,1-2H3.
What are the key properties of 2-bromo-1,1-difluoro-1-methylsulfanylundecane?
2-bromo-1,1-difluoro-1-methylsulfanylundecane has a molecular weight of 317.28 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1-difluoro-1-methylsulfanylundecane is sourced from PubChem (CID 10903197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).