(2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide

C13H18FNO2S — CID 95601576

IUPAC(2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide
SMILESCOc1ccc(F)cc1CS[C@H](C)C(=O)N(C)C
InChIInChI=1S/C13H18FNO2S/c1-9(13(16)15(2)3)18-8-10-7-11(14)5-6-12(10)17-4/h5-7,9H,8H2,1-4H3/t9-/m1/s1
InChIKeyDVDLLBXYMLIOGW-SECBINFHSA-N
MW271.36 g/mol
LogP2.54
Rot. Bonds5

About (2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide

(2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide (PubChem CID 95601576) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is (2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide
PubChem CID95601576
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name(2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide
SMILESCOc1ccc(F)cc1CS[C@H](C)C(=O)N(C)C
InChIInChI=1S/C13H18FNO2S/c1-9(13(16)15(2)3)18-8-10-7-11(14)5-6-12(10)17-4/h5-7,9H,8H2,1-4H3/t9-/m1/s1
InChIKeyDVDLLBXYMLIOGW-SECBINFHSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide
CID 86919580
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194745
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042003
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N,N-dimethylpropanamide
CID 28635203
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128249
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide
CID 78851363
S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate
CID 12769195
3-amino-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115154397

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide?
The IUPAC name of (2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide (CID 95601576) is (2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide.
What is the SMILES notation for (2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide?
The canonical SMILES for (2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide is COc1ccc(F)cc1CS[C@H](C)C(=O)N(C)C.
What is the InChIKey of (2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide?
The InChIKey is DVDLLBXYMLIOGW-SECBINFHSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-9(13(16)15(2)3)18-8-10-7-11(14)5-6-12(10)17-4/h5-7,9H,8H2,1-4H3/t9-/m1/s1.
What are the key properties of (2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide?
(2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide has a molecular weight of 271.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 95601576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).