2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

C7H12F3NO2S — CID 66127206

IUPAC2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSCCCO)NCC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)5-11-6(13)4-14-3-1-2-12/h12H,1-5H2,(H,11,13)
InChIKeyLVLRPUZVONBYDJ-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.78
Rot. Bonds6

About 2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 66127206) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID66127206
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSCCCO)NCC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)5-11-6(13)4-14-3-1-2-12/h12H,1-5H2,(H,11,13)
InChIKeyLVLRPUZVONBYDJ-UHFFFAOYSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.78
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 2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 66127206) is 2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSCCCO)NCC(F)(F)F.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is LVLRPUZVONBYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c8-7(9,10)5-11-6(13)4-14-3-1-2-12/h12H,1-5H2,(H,11,13).
What are the key properties of 2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 231.24 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 66127206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).