1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide

C9H15F3N2O2S2 — CID 83058634

IUPAC1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O2S2/c10-9(11,12)4-2-6-18(15,16)14-5-1-3-7(14)8(13)17/h7H,1-6H2,(H2,13,17)
InChIKeyUFVXGNFIBPHWPS-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.41
Rot. Bonds5

About 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide

1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide (PubChem CID 83058634) has the molecular formula C9H15F3N2O2S2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide
PubChem CID83058634
Molecular FormulaC9H15F3N2O2S2
Molecular Weight304.36 g/mol
Exact Mass304.05
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O2S2/c10-9(11,12)4-2-6-18(15,16)14-5-1-3-7(14)8(13)17/h7H,1-6H2,(H2,13,17)
InChIKeyUFVXGNFIBPHWPS-UHFFFAOYSA-N
XLogP1.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide (CID 83058634) is 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide is NC(=S)C1CCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide?
The InChIKey is UFVXGNFIBPHWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S2/c10-9(11,12)4-2-6-18(15,16)14-5-1-3-7(14)8(13)17/h7H,1-6H2,(H2,13,17).
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide?
1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide has a molecular weight of 304.36 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carbothioamide is sourced from PubChem (CID 83058634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).