1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane

C18H36F2OS — CID 147681735

IUPAC1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane
SMILESCC(C)(C)CCCCCCCCCS(=O)CCCC(C)(F)F
InChIInChI=1S/C18H36F2OS/c1-17(2,3)13-10-8-6-5-7-9-11-15-22(21)16-12-14-18(4,19)20/h5-16H2,1-4H3
InChIKeyGPGDZCJXKWGNQX-UHFFFAOYSA-N
MW338.55 g/mol
LogP6.34
Rot. Bonds13

About 1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane

1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane (PubChem CID 147681735) has the molecular formula C18H36F2OS and a molecular weight of 338.55 g/mol. Its IUPAC name is 1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane.

Molecular Properties

Compound Name1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane
PubChem CID147681735
Molecular FormulaC18H36F2OS
Molecular Weight338.55 g/mol
Exact Mass338.25
IUPAC Name1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane
SMILESCC(C)(C)CCCCCCCCCS(=O)CCCC(C)(F)F
InChIInChI=1S/C18H36F2OS/c1-17(2,3)13-10-8-6-5-7-9-11-15-22(21)16-12-14-18(4,19)20/h5-16H2,1-4H3
InChIKeyGPGDZCJXKWGNQX-UHFFFAOYSA-N
XLogP6.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.55
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane?
The IUPAC name of 1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane (CID 147681735) is 1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane.
What is the SMILES notation for 1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane?
The canonical SMILES for 1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane is CC(C)(C)CCCCCCCCCS(=O)CCCC(C)(F)F.
What is the InChIKey of 1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane?
The InChIKey is GPGDZCJXKWGNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36F2OS/c1-17(2,3)13-10-8-6-5-7-9-11-15-22(21)16-12-14-18(4,19)20/h5-16H2,1-4H3.
What are the key properties of 1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane?
1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane has a molecular weight of 338.55 g/mol, XLogP of 6.34, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane is sourced from PubChem (CID 147681735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).