N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide

C8H13F6NO2S2 — CID 12600535

IUPACN-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide
SMILESCCCCSC(NS(C)(=O)=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H13F6NO2S2/c1-3-4-5-18-6(7(9,10)11,8(12,13)14)15-19(2,16)17/h15H,3-5H2,1-2H3
InChIKeyGGQGWQCJGPOXNZ-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.89
Rot. Bonds6

About N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide

N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide (PubChem CID 12600535) has the molecular formula C8H13F6NO2S2 and a molecular weight of 333.32 g/mol. Its IUPAC name is N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide
PubChem CID12600535
Molecular FormulaC8H13F6NO2S2
Molecular Weight333.32 g/mol
Exact Mass333.03
IUPAC NameN-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide
SMILESCCCCSC(NS(C)(=O)=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H13F6NO2S2/c1-3-4-5-18-6(7(9,10)11,8(12,13)14)15-19(2,16)17/h15H,3-5H2,1-2H3
InChIKeyGGQGWQCJGPOXNZ-UHFFFAOYSA-N
XLogP2.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide?
The IUPAC name of N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide (CID 12600535) is N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide.
What is the SMILES notation for N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide?
The canonical SMILES for N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide is CCCCSC(NS(C)(=O)=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide?
The InChIKey is GGQGWQCJGPOXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F6NO2S2/c1-3-4-5-18-6(7(9,10)11,8(12,13)14)15-19(2,16)17/h15H,3-5H2,1-2H3.
What are the key properties of N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide?
N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide has a molecular weight of 333.32 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butylsulfanyl-1,1,1,3,3,3-hexafluoropropan-2-yl)methanesulfonamide is sourced from PubChem (CID 12600535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).