2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide

C9H14F3NO2S — CID 103773769

IUPAC2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide
SMILESCC1(C(=O)NCC(O)C(F)(F)F)CCCS1
InChIInChI=1S/C9H14F3NO2S/c1-8(3-2-4-16-8)7(15)13-5-6(14)9(10,11)12/h6,14H,2-5H2,1H3,(H,13,15)
InChIKeyFUOSZAQEXSAQRY-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.31
Rot. Bonds3

About 2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide

2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide (PubChem CID 103773769) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide
PubChem CID103773769
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide
SMILESCC1(C(=O)NCC(O)C(F)(F)F)CCCS1
InChIInChI=1S/C9H14F3NO2S/c1-8(3-2-4-16-8)7(15)13-5-6(14)9(10,11)12/h6,14H,2-5H2,1H3,(H,13,15)
InChIKeyFUOSZAQEXSAQRY-UHFFFAOYSA-N
XLogP1.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide?
The IUPAC name of 2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide (CID 103773769) is 2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide.
What is the SMILES notation for 2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide?
The canonical SMILES for 2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide is CC1(C(=O)NCC(O)C(F)(F)F)CCCS1.
What is the InChIKey of 2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide?
The InChIKey is FUOSZAQEXSAQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-8(3-2-4-16-8)7(15)13-5-6(14)9(10,11)12/h6,14H,2-5H2,1H3,(H,13,15).
What are the key properties of 2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide?
2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide has a molecular weight of 257.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-2-carboxamide is sourced from PubChem (CID 103773769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).