2-(3,3,3-trifluoropropoxy)ethanethiol

C5H9F3OS — CID 82957544

IUPAC2-(3,3,3-trifluoropropoxy)ethanethiol
SMILESFC(F)(F)CCOCCS
InChIInChI=1S/C5H9F3OS/c6-5(7,8)1-2-9-3-4-10/h10H,1-4H2
InChIKeyPXGIHNNKGMPSNA-UHFFFAOYSA-N
MW174.19 g/mol
LogP1.89
Rot. Bonds4

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

2-(3,3,3-trifluoropropoxy)ethanethiol (PubChem CID 82957544) has the molecular formula C5H9F3OS and a molecular weight of 174.19 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropoxy)ethanethiol.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropoxy)ethanethiol
PubChem CID82957544
Molecular FormulaC5H9F3OS
Molecular Weight174.19 g/mol
Exact Mass174.03
IUPAC Name2-(3,3,3-trifluoropropoxy)ethanethiol
SMILESFC(F)(F)CCOCCS
InChIInChI=1S/C5H9F3OS/c6-5(7,8)1-2-9-3-4-10/h10H,1-4H2
InChIKeyPXGIHNNKGMPSNA-UHFFFAOYSA-N
XLogP1.89
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropoxy)ethanethiol?
The IUPAC name of 2-(3,3,3-trifluoropropoxy)ethanethiol (CID 82957544) is 2-(3,3,3-trifluoropropoxy)ethanethiol.
What is the SMILES notation for 2-(3,3,3-trifluoropropoxy)ethanethiol?
The canonical SMILES for 2-(3,3,3-trifluoropropoxy)ethanethiol is FC(F)(F)CCOCCS.
What is the InChIKey of 2-(3,3,3-trifluoropropoxy)ethanethiol?
The InChIKey is PXGIHNNKGMPSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3OS/c6-5(7,8)1-2-9-3-4-10/h10H,1-4H2.
What are the key properties of 2-(3,3,3-trifluoropropoxy)ethanethiol?
2-(3,3,3-trifluoropropoxy)ethanethiol has a molecular weight of 174.19 g/mol, XLogP of 1.89, 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)ethanethiol is sourced from PubChem (CID 82957544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).