2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide

C8H13F2NOS — CID 82004372

IUPAC2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(COCC(F)F)CC1
InChIInChI=1S/C8H13F2NOS/c9-6(10)4-12-5-8(1-2-8)3-7(11)13/h6H,1-5H2,(H2,11,13)
InChIKeyZQRQVFHIOUBHJK-UHFFFAOYSA-N
MW209.26 g/mol
LogP1.72
Rot. Bonds6

About 2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide

2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide (PubChem CID 82004372) has the molecular formula C8H13F2NOS and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide
PubChem CID82004372
Molecular FormulaC8H13F2NOS
Molecular Weight209.26 g/mol
Exact Mass209.07
IUPAC Name2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(COCC(F)F)CC1
InChIInChI=1S/C8H13F2NOS/c9-6(10)4-12-5-8(1-2-8)3-7(11)13/h6H,1-5H2,(H2,11,13)
InChIKeyZQRQVFHIOUBHJK-UHFFFAOYSA-N
XLogP1.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide (CID 82004372) is 2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide is NC(=S)CC1(COCC(F)F)CC1.
What is the InChIKey of 2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide?
The InChIKey is ZQRQVFHIOUBHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NOS/c9-6(10)4-12-5-8(1-2-8)3-7(11)13/h6H,1-5H2,(H2,11,13).
What are the key properties of 2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide?
2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide has a molecular weight of 209.26 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethoxymethyl)cyclopropyl]ethanethioamide is sourced from PubChem (CID 82004372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).