2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide

C11H15NO3S2 — CID 43807014

IUPAC2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide
SMILESCC(COc1cccc(S(C)(=O)=O)c1)C(N)=S
InChIInChI=1S/C11H15NO3S2/c1-8(11(12)16)7-15-9-4-3-5-10(6-9)17(2,13)14/h3-6,8H,7H2,1-2H3,(H2,12,16)
InChIKeySCFZAGHEKAGCQX-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.39
Rot. Bonds5

About 2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide

2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide (PubChem CID 43807014) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide
PubChem CID43807014
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide
SMILESCC(COc1cccc(S(C)(=O)=O)c1)C(N)=S
InChIInChI=1S/C11H15NO3S2/c1-8(11(12)16)7-15-9-4-3-5-10(6-9)17(2,13)14/h3-6,8H,7H2,1-2H3,(H2,12,16)
InChIKeySCFZAGHEKAGCQX-UHFFFAOYSA-N
XLogP1.39
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-amino-2-methyl-3-sulfanylidenepropoxy)benzamide
CID 82147616
[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] carbamate
CID 175231524
1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene
CID 66223828
O-(3-methylsulfonylphenyl) carbamothioate
CID 87542484
2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
CID 43806985
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
2-ethoxy-3-(3-methylsulfonylphenoxy)propan-1-amine
CID 63070637
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid
CID 63074684
(1R)-1-(2-fluorophenyl)-2-(3-methylsulfonylphenoxy)ethanol
CID 97243469
2-methyl-1-(3-methylsulfonylphenoxy)propan-2-ol
CID 60878036
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide?
The IUPAC name of 2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide (CID 43807014) is 2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide.
What is the SMILES notation for 2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide?
The canonical SMILES for 2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide is CC(COc1cccc(S(C)(=O)=O)c1)C(N)=S.
What is the InChIKey of 2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide?
The InChIKey is SCFZAGHEKAGCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-8(11(12)16)7-15-9-4-3-5-10(6-9)17(2,13)14/h3-6,8H,7H2,1-2H3,(H2,12,16).
What are the key properties of 2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide?
2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide has a molecular weight of 273.38 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide is sourced from PubChem (CID 43807014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).