2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide

C10H10F3NO3S2 — CID 163591914

IUPAC2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide
SMILESCC(S)C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO3S2/c1-6(18)9(15)14-7-3-2-4-8(5-7)19(16,17)10(11,12)13/h2-6,18H,1H3,(H,14,15)
InChIKeyGQFAKMLJRZYDQP-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.24
Rot. Bonds3

About 2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide

2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide (PubChem CID 163591914) has the molecular formula C10H10F3NO3S2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide.

Molecular Properties

Compound Name2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide
PubChem CID163591914
Molecular FormulaC10H10F3NO3S2
Molecular Weight313.32 g/mol
Exact Mass313.01
IUPAC Name2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide
SMILESCC(S)C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO3S2/c1-6(18)9(15)14-7-3-2-4-8(5-7)19(16,17)10(11,12)13/h2-6,18H,1H3,(H,14,15)
InChIKeyGQFAKMLJRZYDQP-UHFFFAOYSA-N
XLogP2.24
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide?
The IUPAC name of 2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide (CID 163591914) is 2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide.
What is the SMILES notation for 2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide?
The canonical SMILES for 2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide is CC(S)C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide?
The InChIKey is GQFAKMLJRZYDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S2/c1-6(18)9(15)14-7-3-2-4-8(5-7)19(16,17)10(11,12)13/h2-6,18H,1H3,(H,14,15).
What are the key properties of 2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide?
2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide has a molecular weight of 313.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide is sourced from PubChem (CID 163591914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).