4-(2,6-dimethoxyphenoxy)butanethioamide

C12H17NO3S — CID 24696993

IUPAC4-(2,6-dimethoxyphenoxy)butanethioamide
SMILESCOc1cccc(OC)c1OCCCC(N)=S
InChIInChI=1S/C12H17NO3S/c1-14-9-5-3-6-10(15-2)12(9)16-8-4-7-11(13)17/h3,5-6H,4,7-8H2,1-2H3,(H2,13,17)
InChIKeyBDFGWZJRWJWHNY-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.15
Rot. Bonds7

About 4-(2,6-dimethoxyphenoxy)butanethioamide

4-(2,6-dimethoxyphenoxy)butanethioamide (PubChem CID 24696993) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenoxy)butanethioamide.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenoxy)butanethioamide
PubChem CID24696993
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-(2,6-dimethoxyphenoxy)butanethioamide
SMILESCOc1cccc(OC)c1OCCCC(N)=S
InChIInChI=1S/C12H17NO3S/c1-14-9-5-3-6-10(15-2)12(9)16-8-4-7-11(13)17/h3,5-6H,4,7-8H2,1-2H3,(H2,13,17)
InChIKeyBDFGWZJRWJWHNY-UHFFFAOYSA-N
XLogP2.15
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2,6-dimethoxyphenoxy)pentan-2-one
CID 43793515
3-(2,6-dimethoxyphenoxy)propan-1-amine
CID 14025832
4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide
CID 65249307
3-methoxy-2-pentoxybenzenecarbothioamide
CID 20987605
4-(2-fluorophenoxy)butanethioamide
CID 24711611
4-(2,6-dimethoxyphenoxy)-N,N-dimethylbutan-1-amine
CID 2181134
2-(4-amino-4-sulfanylidenebutoxy)benzamide
CID 24698755
4-(2-chloro-6-fluorophenoxy)butanethioamide
CID 83051397
4-(2,6-dimethoxyphenoxy)-2-methylbutan-2-amine
CID 28917828
4-(2-bromo-6-methoxyphenoxy)butanehydrazide
CID 83135162
2-amino-5-(2,6-dimethoxyphenoxy)-2-ethylpentan-1-ol
CID 106810424
6-(2-bromo-6-methoxyphenoxy)hexan-3-one
CID 106802157

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenoxy)butanethioamide?
The IUPAC name of 4-(2,6-dimethoxyphenoxy)butanethioamide (CID 24696993) is 4-(2,6-dimethoxyphenoxy)butanethioamide.
What is the SMILES notation for 4-(2,6-dimethoxyphenoxy)butanethioamide?
The canonical SMILES for 4-(2,6-dimethoxyphenoxy)butanethioamide is COc1cccc(OC)c1OCCCC(N)=S.
What is the InChIKey of 4-(2,6-dimethoxyphenoxy)butanethioamide?
The InChIKey is BDFGWZJRWJWHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-14-9-5-3-6-10(15-2)12(9)16-8-4-7-11(13)17/h3,5-6H,4,7-8H2,1-2H3,(H2,13,17).
What are the key properties of 4-(2,6-dimethoxyphenoxy)butanethioamide?
4-(2,6-dimethoxyphenoxy)butanethioamide has a molecular weight of 255.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenoxy)butanethioamide is sourced from PubChem (CID 24696993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).