1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide

C8H12F3NO3S2 — CID 47042758

IUPAC1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F3NO3S2/c9-8(10,11)16-3-2-12-7(13)6-1-4-17(14,15)5-6/h6H,1-5H2,(H,12,13)
InChIKeyHANQUWOPBDTBOD-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.79
Rot. Bonds4

About 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide

1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide (PubChem CID 47042758) has the molecular formula C8H12F3NO3S2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide
PubChem CID47042758
Molecular FormulaC8H12F3NO3S2
Molecular Weight291.32 g/mol
Exact Mass291.02
IUPAC Name1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F3NO3S2/c9-8(10,11)16-3-2-12-7(13)6-1-4-17(14,15)5-6/h6H,1-5H2,(H,12,13)
InChIKeyHANQUWOPBDTBOD-UHFFFAOYSA-N
XLogP0.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-(2-sulfanylethyl)acetamide
CID 177680466
N-(1,1-dioxothiolan-3-yl)-2-(1,1,2,2,3,3,3-heptafluoropropylthio)acetamide
CID 3547026
N,2-dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanamide
CID 87315722
N-[5,5-bis(trifluoromethylsulfonyl)pentyl]-2-methylbutanamide
CID 89707095
N-[3,3-bis(trifluoromethylsulfonyl)propyl]-2-methylbutanamide
CID 89707097
2-methyl-N-[3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl]butanamide
CID 89707112
2-methyl-N-[1,1,1-trifluoro-4,4-bis(trifluoromethylsulfonyl)butan-2-yl]butanamide
CID 89707129
(2R)-2-methyl-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
CID 130294141
N-ethyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 142294702
N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide
CID 150291440
2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide
CID 164739924
2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide
CID 167018805

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide (CID 47042758) is 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide is O=C(NCCSC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide?
The InChIKey is HANQUWOPBDTBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S2/c9-8(10,11)16-3-2-12-7(13)6-1-4-17(14,15)5-6/h6H,1-5H2,(H,12,13).
What are the key properties of 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide?
1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide has a molecular weight of 291.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide is sourced from PubChem (CID 47042758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).