N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide

C7H13ClF3NOS — CID 139516238

IUPACN-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide
SMILESCS(C)(Cl)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C7H13ClF3NOS/c1-14(2,8)5-3-4-12-6(13)7(9,10)11/h3-5H2,1-2H3,(H,12,13)
InChIKeyOWPNVQIAYHWGCU-UHFFFAOYSA-N
MW251.70 g/mol
LogP2.27
Rot. Bonds4

About N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide

N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 139516238) has the molecular formula C7H13ClF3NOS and a molecular weight of 251.70 g/mol. Its IUPAC name is N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide
PubChem CID139516238
Molecular FormulaC7H13ClF3NOS
Molecular Weight251.70 g/mol
Exact Mass251.04
IUPAC NameN-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide
SMILESCS(C)(Cl)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C7H13ClF3NOS/c1-14(2,8)5-3-4-12-6(13)7(9,10)11/h3-5H2,1-2H3,(H,12,13)
InChIKeyOWPNVQIAYHWGCU-UHFFFAOYSA-N
XLogP2.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.70
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(Methylsulfanyl)propyl]acetamide
CID 14296346
S-(3-(Acetylamino)propyl) ethanethioate
CID 53997947
2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
CID 21026487
N-(2-methylthioethyl)trifluoroacetamide
CID 22609837
N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide
CID 54007626
2,2,2-trifluoro-N-(3-sulfanylpropyl)acetamide
CID 86142109
2,2,2-trifluoro-N-(thiolan-2-yl)acetamide
CID 88837563
N-(2-ethylsulfanylethyl)-2,2,2-trifluoroacetamide
CID 88871209
S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate
CID 89216804
3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 89308146
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 89344115
N-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide
CID 90338985

Frequently Asked Questions

What is the IUPAC name of N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide (CID 139516238) is N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide is CS(C)(Cl)CCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is OWPNVQIAYHWGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF3NOS/c1-14(2,8)5-3-4-12-6(13)7(9,10)11/h3-5H2,1-2H3,(H,12,13).
What are the key properties of N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 251.70 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[chloro(dimethyl)-λ4-sulfanyl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 139516238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).