1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide

C6H12F3NO3S2 — CID 106306714

IUPAC1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide
SMILESO=S(=O)(NCCSCCCO)C(F)(F)F
InChIInChI=1S/C6H12F3NO3S2/c7-6(8,9)15(12,13)10-2-5-14-4-1-3-11/h10-11H,1-5H2
InChIKeyUXAJMDDEWOOPAR-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.54
Rot. Bonds7

About 1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide

1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide (PubChem CID 106306714) has the molecular formula C6H12F3NO3S2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide
PubChem CID106306714
Molecular FormulaC6H12F3NO3S2
Molecular Weight267.29 g/mol
Exact Mass267.02
IUPAC Name1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide
SMILESO=S(=O)(NCCSCCCO)C(F)(F)F
InChIInChI=1S/C6H12F3NO3S2/c7-6(8,9)15(12,13)10-2-5-14-4-1-3-11/h10-11H,1-5H2
InChIKeyUXAJMDDEWOOPAR-UHFFFAOYSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide (CID 106306714) is 1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide is O=S(=O)(NCCSCCCO)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide?
The InChIKey is UXAJMDDEWOOPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO3S2/c7-6(8,9)15(12,13)10-2-5-14-4-1-3-11/h10-11H,1-5H2.
What are the key properties of 1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide has a molecular weight of 267.29 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide is sourced from PubChem (CID 106306714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).