S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate

C12H18F3N5O2S — CID 19938432

IUPACS-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate
SMILESCC(=O)SCC(C(=O)NC(CC(C)C)c1nn[nH]n1)C(F)(F)F
InChIInChI=1S/C12H18F3N5O2S/c1-6(2)4-9(10-17-19-20-18-10)16-11(22)8(12(13,14)15)5-23-7(3)21/h6,8-9H,4-5H2,1-3H3,(H,16,22)(H,17,18,19,20)
InChIKeyKIDSNWDSHWDISL-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.86
Rot. Bonds7

About S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate

S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate (PubChem CID 19938432) has the molecular formula C12H18F3N5O2S and a molecular weight of 353.37 g/mol. Its IUPAC name is S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate
PubChem CID19938432
Molecular FormulaC12H18F3N5O2S
Molecular Weight353.37 g/mol
Exact Mass353.11
IUPAC NameS-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate
SMILESCC(=O)SCC(C(=O)NC(CC(C)C)c1nn[nH]n1)C(F)(F)F
InChIInChI=1S/C12H18F3N5O2S/c1-6(2)4-9(10-17-19-20-18-10)16-11(22)8(12(13,14)15)5-23-7(3)21/h6,8-9H,4-5H2,1-3H3,(H,16,22)(H,17,18,19,20)
InChIKeyKIDSNWDSHWDISL-UHFFFAOYSA-N
XLogP1.86
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate?
The IUPAC name of S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate (CID 19938432) is S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate.
What is the SMILES notation for S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate?
The canonical SMILES for S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate is CC(=O)SCC(C(=O)NC(CC(C)C)c1nn[nH]n1)C(F)(F)F.
What is the InChIKey of S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate?
The InChIKey is KIDSNWDSHWDISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2S/c1-6(2)4-9(10-17-19-20-18-10)16-11(22)8(12(13,14)15)5-23-7(3)21/h6,8-9H,4-5H2,1-3H3,(H,16,22)(H,17,18,19,20).
What are the key properties of S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate?
S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate has a molecular weight of 353.37 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,3,3-trifluoro-2-[[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamoyl]propyl] ethanethioate is sourced from PubChem (CID 19938432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).