2-(3,3,3-trifluoropropoxy)ethanethioamide

C5H8F3NOS — CID 82956456

IUPAC2-(3,3,3-trifluoropropoxy)ethanethioamide
SMILESNC(=S)COCCC(F)(F)F
InChIInChI=1S/C5H8F3NOS/c6-5(7,8)1-2-10-3-4(9)11/h1-3H2,(H2,9,11)
InChIKeyPXCOVTWSGKKUQF-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.24
Rot. Bonds4

About 2-(3,3,3-trifluoropropoxy)ethanethioamide

2-(3,3,3-trifluoropropoxy)ethanethioamide (PubChem CID 82956456) has the molecular formula C5H8F3NOS and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropoxy)ethanethioamide.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropoxy)ethanethioamide
PubChem CID82956456
Molecular FormulaC5H8F3NOS
Molecular Weight187.19 g/mol
Exact Mass187.03
IUPAC Name2-(3,3,3-trifluoropropoxy)ethanethioamide
SMILESNC(=S)COCCC(F)(F)F
InChIInChI=1S/C5H8F3NOS/c6-5(7,8)1-2-10-3-4(9)11/h1-3H2,(H2,9,11)
InChIKeyPXCOVTWSGKKUQF-UHFFFAOYSA-N
XLogP1.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropoxy)ethanethioamide?
The IUPAC name of 2-(3,3,3-trifluoropropoxy)ethanethioamide (CID 82956456) is 2-(3,3,3-trifluoropropoxy)ethanethioamide.
What is the SMILES notation for 2-(3,3,3-trifluoropropoxy)ethanethioamide?
The canonical SMILES for 2-(3,3,3-trifluoropropoxy)ethanethioamide is NC(=S)COCCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropoxy)ethanethioamide?
The InChIKey is PXCOVTWSGKKUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NOS/c6-5(7,8)1-2-10-3-4(9)11/h1-3H2,(H2,9,11).
What are the key properties of 2-(3,3,3-trifluoropropoxy)ethanethioamide?
2-(3,3,3-trifluoropropoxy)ethanethioamide has a molecular weight of 187.19 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropoxy)ethanethioamide is sourced from PubChem (CID 82956456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).