N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide

C13H19NO3S — CID 86043168

IUPACN-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
SMILESCOc1cc(SC)c(OC)cc1CCNC(C)=O
InChIInChI=1S/C13H19NO3S/c1-9(15)14-6-5-10-7-12(17-3)13(18-4)8-11(10)16-2/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyIXIKVQQQZVKSLD-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.10
Rot. Bonds6

About N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide

N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide (PubChem CID 86043168) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
PubChem CID86043168
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
SMILESCOc1cc(SC)c(OC)cc1CCNC(C)=O
InChIInChI=1S/C13H19NO3S/c1-9(15)14-6-5-10-7-12(17-3)13(18-4)8-11(10)16-2/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyIXIKVQQQZVKSLD-UHFFFAOYSA-N
XLogP2.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate
CID 91751232
1-[4-(2-acetamidoethyl)-2,5-dimethoxyphenyl]ethyl propanoate
CID 91731465
N-[2-(2-ethenyl-4,5-dimethoxyphenyl)ethyl]acetamide
CID 15381971
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate
CID 101093576
1-methyl-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 115169404
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106
N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193852
N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 165362004
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide?
The IUPAC name of N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide (CID 86043168) is N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide.
What is the SMILES notation for N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide?
The canonical SMILES for N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide is COc1cc(SC)c(OC)cc1CCNC(C)=O.
What is the InChIKey of N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide?
The InChIKey is IXIKVQQQZVKSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(15)14-6-5-10-7-12(17-3)13(18-4)8-11(10)16-2/h7-8H,5-6H2,1-4H3,(H,14,15).
What are the key properties of N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide?
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide has a molecular weight of 269.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide is sourced from PubChem (CID 86043168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).