S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate

C8H15NO3S — CID 144967678

IUPACS-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate
SMILESCOCCSC(=O)C(C)(C)C(N)=O
InChIInChI=1S/C8H15NO3S/c1-8(2,6(9)10)7(11)13-5-4-12-3/h4-5H2,1-3H3,(H2,9,10)
InChIKeyYIWAIRQOZWSHGE-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.40
Rot. Bonds5

About S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate

S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate (PubChem CID 144967678) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate
PubChem CID144967678
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC NameS-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate
SMILESCOCCSC(=O)C(C)(C)C(N)=O
InChIInChI=1S/C8H15NO3S/c1-8(2,6(9)10)7(11)13-5-4-12-3/h4-5H2,1-3H3,(H2,9,10)
InChIKeyYIWAIRQOZWSHGE-UHFFFAOYSA-N
XLogP0.40
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(2-methoxyethyl) 2-ethoxy-2-methylpropanethioate
CID 89371199
S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate
CID 89371270
S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate
CID 89371281
S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate
CID 89371225
S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
CID 144606300
S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate
CID 89371229
S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate
CID 89371267
2-(2-methoxyethylsulfanyl)acetamide;hydrochloride
CID 88501364
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanamide
CID 63855423
S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate
CID 174830143
4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid
CID 65252904
3-(2-methoxyethylamino)-2,2-dimethylpropanamide
CID 106276159

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate?
The IUPAC name of S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate (CID 144967678) is S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate?
The canonical SMILES for S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate is COCCSC(=O)C(C)(C)C(N)=O.
What is the InChIKey of S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate?
The InChIKey is YIWAIRQOZWSHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-8(2,6(9)10)7(11)13-5-4-12-3/h4-5H2,1-3H3,(H2,9,10).
What are the key properties of S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate?
S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate has a molecular weight of 205.28 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate is sourced from PubChem (CID 144967678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).