2,2-difluoroethoxymethanethiol

C3H6F2OS — CID 123157019

IUPAC2,2-difluoroethoxymethanethiol
SMILESFC(F)COCS
InChIInChI=1S/C3H6F2OS/c4-3(5)1-6-2-7/h3,7H,1-2H2
InChIKeyJFAOZVMCPAZQCX-UHFFFAOYSA-N
MW128.14 g/mol
LogP1.16
Rot. Bonds3

About 2,2-difluoroethoxymethanethiol

2,2-difluoroethoxymethanethiol (PubChem CID 123157019) has the molecular formula C3H6F2OS and a molecular weight of 128.14 g/mol. Its IUPAC name is 2,2-difluoroethoxymethanethiol.

Molecular Properties

Compound Name2,2-difluoroethoxymethanethiol
PubChem CID123157019
Molecular FormulaC3H6F2OS
Molecular Weight128.14 g/mol
Exact Mass128.01
IUPAC Name2,2-difluoroethoxymethanethiol
SMILESFC(F)COCS
InChIInChI=1S/C3H6F2OS/c4-3(5)1-6-2-7/h3,7H,1-2H2
InChIKeyJFAOZVMCPAZQCX-UHFFFAOYSA-N
XLogP1.16
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.14
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethoxymethanethiol?
The IUPAC name of 2,2-difluoroethoxymethanethiol (CID 123157019) is 2,2-difluoroethoxymethanethiol.
What is the SMILES notation for 2,2-difluoroethoxymethanethiol?
The canonical SMILES for 2,2-difluoroethoxymethanethiol is FC(F)COCS.
What is the InChIKey of 2,2-difluoroethoxymethanethiol?
The InChIKey is JFAOZVMCPAZQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F2OS/c4-3(5)1-6-2-7/h3,7H,1-2H2.
What are the key properties of 2,2-difluoroethoxymethanethiol?
2,2-difluoroethoxymethanethiol has a molecular weight of 128.14 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethoxymethanethiol is sourced from PubChem (CID 123157019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).