2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

C9H16F3NO2S — CID 103723056

IUPAC2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESCC(C)(C)SCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-8(2,3)16-5-7(15)13-4-6(14)9(10,11)12/h6,14H,4-5H2,1-3H3,(H,13,15)
InChIKeyVSOXJNIWDXPNRQ-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.56
Rot. Bonds4

About 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (PubChem CID 103723056) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
PubChem CID103723056
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESCC(C)(C)SCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-8(2,3)16-5-7(15)13-4-6(14)9(10,11)12/h6,14H,4-5H2,1-3H3,(H,13,15)
InChIKeyVSOXJNIWDXPNRQ-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (CID 103723056) is 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is CC(C)(C)SCC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The InChIKey is VSOXJNIWDXPNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-8(2,3)16-5-7(15)13-4-6(14)9(10,11)12/h6,14H,4-5H2,1-3H3,(H,13,15).
What are the key properties of 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide has a molecular weight of 259.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is sourced from PubChem (CID 103723056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).