3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol

C7H15F2NOS — CID 102673318

IUPAC3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol
SMILESCCSCCNCC(F)(F)CO
InChIInChI=1S/C7H15F2NOS/c1-2-12-4-3-10-5-7(8,9)6-11/h10-11H,2-6H2,1H3
InChIKeyOBRCHGFEBJAGQT-UHFFFAOYSA-N
MW199.27 g/mol
LogP0.96
Rot. Bonds7

About 3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol

3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol (PubChem CID 102673318) has the molecular formula C7H15F2NOS and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol
PubChem CID102673318
Molecular FormulaC7H15F2NOS
Molecular Weight199.27 g/mol
Exact Mass199.08
IUPAC Name3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol
SMILESCCSCCNCC(F)(F)CO
InChIInChI=1S/C7H15F2NOS/c1-2-12-4-3-10-5-7(8,9)6-11/h10-11H,2-6H2,1H3
InChIKeyOBRCHGFEBJAGQT-UHFFFAOYSA-N
XLogP0.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol (CID 102673318) is 3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol is CCSCCNCC(F)(F)CO.
What is the InChIKey of 3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol?
The InChIKey is OBRCHGFEBJAGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2NOS/c1-2-12-4-3-10-5-7(8,9)6-11/h10-11H,2-6H2,1H3.
What are the key properties of 3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol?
3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol has a molecular weight of 199.27 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethylamino)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 102673318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).