N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide

C15H19F2NO2S — CID 139021702

IUPACN-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSCC(C)C(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO2S/c1-9(8-21-2)15(19)18-13-5-6-20-14(13)10-3-4-11(16)12(17)7-10/h3-4,7,9,13-14H,5-6,8H2,1-2H3,(H,18,19)/t9?,13-,14+/m1/s1
InChIKeyCCFRUDWYHPXVMX-CTWBKRIHSA-N
MW315.39 g/mol
LogP2.91
Rot. Bonds5

About N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide

N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide (PubChem CID 139021702) has the molecular formula C15H19F2NO2S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide
PubChem CID139021702
Molecular FormulaC15H19F2NO2S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC NameN-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSCC(C)C(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO2S/c1-9(8-21-2)15(19)18-13-5-6-20-14(13)10-3-4-11(16)12(17)7-10/h3-4,7,9,13-14H,5-6,8H2,1-2H3,(H,18,19)/t9?,13-,14+/m1/s1
InChIKeyCCFRUDWYHPXVMX-CTWBKRIHSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide (CID 139021702) is N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide is CSCC(C)C(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide?
The InChIKey is CCFRUDWYHPXVMX-CTWBKRIHSA-N. The full InChI is InChI=1S/C15H19F2NO2S/c1-9(8-21-2)15(19)18-13-5-6-20-14(13)10-3-4-11(16)12(17)7-10/h3-4,7,9,13-14H,5-6,8H2,1-2H3,(H,18,19)/t9?,13-,14+/m1/s1.
What are the key properties of N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide?
N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide has a molecular weight of 315.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-(3,4-difluorophenyl)oxolan-3-yl]-2-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 139021702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).