2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

C6H10F3NO2S — CID 103723390

IUPAC2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESCSCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c1-13-3-5(12)10-2-4(11)6(7,8)9/h4,11H,2-3H2,1H3,(H,10,12)
InChIKeyNYVVENQREOCPKL-UHFFFAOYSA-N
MW217.21 g/mol
LogP0.39
Rot. Bonds4

About 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (PubChem CID 103723390) has the molecular formula C6H10F3NO2S and a molecular weight of 217.21 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
PubChem CID103723390
Molecular FormulaC6H10F3NO2S
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Name2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESCSCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c1-13-3-5(12)10-2-4(11)6(7,8)9/h4,11H,2-3H2,1H3,(H,10,12)
InChIKeyNYVVENQREOCPKL-UHFFFAOYSA-N
XLogP0.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The IUPAC name of 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (CID 103723390) is 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The canonical SMILES for 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is CSCC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The InChIKey is NYVVENQREOCPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2S/c1-13-3-5(12)10-2-4(11)6(7,8)9/h4,11H,2-3H2,1H3,(H,10,12).
What are the key properties of 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide has a molecular weight of 217.21 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is sourced from PubChem (CID 103723390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).