N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide

C10H9ClF3NOS — CID 91538015

IUPACN-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCSc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H9ClF3NOS/c11-7-2-1-3-8(6-7)17-5-4-15-9(16)10(12,13)14/h1-3,6H,4-5H2,(H,15,16)
InChIKeyFSBKCASXYPSJBF-UHFFFAOYSA-N
MW283.70 g/mol
LogP3.11
Rot. Bonds4

About N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide

N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide (PubChem CID 91538015) has the molecular formula C10H9ClF3NOS and a molecular weight of 283.70 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide
PubChem CID91538015
Molecular FormulaC10H9ClF3NOS
Molecular Weight283.70 g/mol
Exact Mass283.00
IUPAC NameN-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCSc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H9ClF3NOS/c11-7-2-1-3-8(6-7)17-5-4-15-9(16)10(12,13)14/h1-3,6H,4-5H2,(H,15,16)
InChIKeyFSBKCASXYPSJBF-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide (CID 91538015) is N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide is O=C(NCCSc1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide?
The InChIKey is FSBKCASXYPSJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NOS/c11-7-2-1-3-8(6-7)17-5-4-15-9(16)10(12,13)14/h1-3,6H,4-5H2,(H,15,16).
What are the key properties of N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide?
N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 283.70 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)sulfanylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91538015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).