3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C7H12F3NOS — CID 87013247

IUPAC3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCSCCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3NOS/c1-2-13-4-3-6(12)11-5-7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyKNXFVJDDLDKOHJ-UHFFFAOYSA-N
MW215.24 g/mol
LogP1.81
Rot. Bonds5

About 3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide

3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 87013247) has the molecular formula C7H12F3NOS and a molecular weight of 215.24 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID87013247
Molecular FormulaC7H12F3NOS
Molecular Weight215.24 g/mol
Exact Mass215.06
IUPAC Name3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCSCCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3NOS/c1-2-13-4-3-6(12)11-5-7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyKNXFVJDDLDKOHJ-UHFFFAOYSA-N
XLogP1.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 51.81
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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Related Compounds

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2-Trifluoromethyl-tetrahydro-4h-1,3-thiazin-4-one
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S-(3-(Acetylamino)propyl) ethanethioate
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2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
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N-(2-methylthioethyl)trifluoroacetamide
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N-(1,1-difluoro-4-methylsulfanylbutan-2-yl)butanamide
CID 22752139
N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide
CID 54007626
N-(2,2-dimethylpropyl)-2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoropropanamide
CID 58263712
2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide
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CID 88837563

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 87013247) is 3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide is CCSCCC(=O)NCC(F)(F)F.
What is the InChIKey of 3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is KNXFVJDDLDKOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NOS/c1-2-13-4-3-6(12)11-5-7(8,9)10/h2-5H2,1H3,(H,11,12).
What are the key properties of 3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 215.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 87013247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).