2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide

C8H15F3N2OS — CID 60958099

IUPAC2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCSCCCNCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-15-4-2-3-12-5-7(14)13-6-8(9,10)11/h12H,2-6H2,1H3,(H,13,14)
InChIKeyOKJYEDQSPWUPTB-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.01
Rot. Bonds7

About 2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide

2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 60958099) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID60958099
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCSCCCNCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-15-4-2-3-12-5-7(14)13-6-8(9,10)11/h12H,2-6H2,1H3,(H,13,14)
InChIKeyOKJYEDQSPWUPTB-UHFFFAOYSA-N
XLogP1.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(methylcarbamoyl)methyl]-3-(methylsulfanyl)propanamide
CID 165756203
2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76892736
2-(Trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yn-5-one
CID 87443130
3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 89308146
(2R)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 104906864
N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 118025117
(2R)-2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 130236586
2-amino-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 130236588
3-(acetamidomethylsulfanyl)-N-(2,2-difluoroethyl)propanamide
CID 132246185
N-[3-[chloro(dimethyl)-lambda4-sulfanyl]propyl]-2,2,2-trifluoroacetamide
CID 139516238
2,2-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
CID 142040155
2-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
CID 146414813

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide (CID 60958099) is 2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide is CSCCCNCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OKJYEDQSPWUPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-15-4-2-3-12-5-7(14)13-6-8(9,10)11/h12H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 244.28 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropylamino)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 60958099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).