2-methyl-3-(2-phenoxyethoxy)propanethioamide

C12H17NO2S — CID 43368607

IUPAC2-methyl-3-(2-phenoxyethoxy)propanethioamide
SMILESCC(COCCOc1ccccc1)C(N)=S
InChIInChI=1S/C12H17NO2S/c1-10(12(13)16)9-14-7-8-15-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,13,16)
InChIKeyGBVGOKLJEDEHDW-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.00
Rot. Bonds7

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

2-methyl-3-(2-phenoxyethoxy)propanethioamide (PubChem CID 43368607) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-methyl-3-(2-phenoxyethoxy)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(2-phenoxyethoxy)propanethioamide
PubChem CID43368607
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-methyl-3-(2-phenoxyethoxy)propanethioamide
SMILESCC(COCCOc1ccccc1)C(N)=S
InChIInChI=1S/C12H17NO2S/c1-10(12(13)16)9-14-7-8-15-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,13,16)
InChIKeyGBVGOKLJEDEHDW-UHFFFAOYSA-N
XLogP2.00
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(2-phenoxyethoxy)ethanethioamide
CID 24693091
3-(2-butoxyethoxy)-2-methylpropanethioamide
CID 43175344
2-phenoxyethyl 3-amino-2-methylpropanoate
CID 62671141
2-phenoxyethyl 2-aminopropanoate
CID 61301873
cumene;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 123989591
1-methoxy-N-methyl-3-(2-phenoxyethoxy)propan-2-amine
CID 107506641
2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol
CID 57241098
N'-(1-phenoxypropan-2-yl)ethanedithioamide
CID 54378376
2-(2-phenoxyethoxy)ethanol
CID 7715
(1S)-1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 78930795
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924
2-[1-(2-phenoxyethoxymethyl)cyclopropyl]ethanethioamide
CID 65496626

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-phenoxyethoxy)propanethioamide?
The IUPAC name of 2-methyl-3-(2-phenoxyethoxy)propanethioamide (CID 43368607) is 2-methyl-3-(2-phenoxyethoxy)propanethioamide.
What is the SMILES notation for 2-methyl-3-(2-phenoxyethoxy)propanethioamide?
The canonical SMILES for 2-methyl-3-(2-phenoxyethoxy)propanethioamide is CC(COCCOc1ccccc1)C(N)=S.
What is the InChIKey of 2-methyl-3-(2-phenoxyethoxy)propanethioamide?
The InChIKey is GBVGOKLJEDEHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-10(12(13)16)9-14-7-8-15-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,13,16).
What are the key properties of 2-methyl-3-(2-phenoxyethoxy)propanethioamide?
2-methyl-3-(2-phenoxyethoxy)propanethioamide has a molecular weight of 239.34 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenoxyethoxy)propanethioamide is sourced from PubChem (CID 43368607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).