N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide

C9H8F3NO2S2 — CID 170584572

IUPACN-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide
SMILESCc1ccc(S(=O)NC=O)cc1SC(F)(F)F
InChIInChI=1S/C9H8F3NO2S2/c1-6-2-3-7(17(15)13-5-14)4-8(6)16-9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyKAOQNUMSINWSQC-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.38
Rot. Bonds4

About N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide

N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide (PubChem CID 170584572) has the molecular formula C9H8F3NO2S2 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide.

Molecular Properties

Compound NameN-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide
PubChem CID170584572
Molecular FormulaC9H8F3NO2S2
Molecular Weight283.30 g/mol
Exact Mass282.99
IUPAC NameN-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide
SMILESCc1ccc(S(=O)NC=O)cc1SC(F)(F)F
InChIInChI=1S/C9H8F3NO2S2/c1-6-2-3-7(17(15)13-5-14)4-8(6)16-9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyKAOQNUMSINWSQC-UHFFFAOYSA-N
XLogP2.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide?
The IUPAC name of N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide (CID 170584572) is N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide.
What is the SMILES notation for N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide?
The canonical SMILES for N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide is Cc1ccc(S(=O)NC=O)cc1SC(F)(F)F.
What is the InChIKey of N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide?
The InChIKey is KAOQNUMSINWSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S2/c1-6-2-3-7(17(15)13-5-14)4-8(6)16-9(10,11)12/h2-5H,1H3,(H,13,14).
What are the key properties of N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide?
N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide has a molecular weight of 283.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(trifluoromethylsulfanyl)phenyl]sulfinylformamide is sourced from PubChem (CID 170584572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).