S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate

C13H26O3S — CID 89371270

IUPACS-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate
SMILESCOCCSC(=O)C(C)(C)CCOC(C)(C)C
InChIInChI=1S/C13H26O3S/c1-12(2,3)16-8-7-13(4,5)11(14)17-10-9-15-6/h7-10H2,1-6H3
InChIKeyBPWGBMAIGRDFGQ-UHFFFAOYSA-N
MW262.41 g/mol
LogP3.12
Rot. Bonds7

About S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate

S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate (PubChem CID 89371270) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate
PubChem CID89371270
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC NameS-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate
SMILESCOCCSC(=O)C(C)(C)CCOC(C)(C)C
InChIInChI=1S/C13H26O3S/c1-12(2,3)16-8-7-13(4,5)11(14)17-10-9-15-6/h7-10H2,1-6H3
InChIKeyBPWGBMAIGRDFGQ-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate with MolForge

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Related Compounds

S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
CID 144606300
S-(2-methoxyethyl) 2-ethoxy-2-methylpropanethioate
CID 89371199
S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate
CID 144967678
S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate
CID 89371281
S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate
CID 89371267
S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate
CID 174830143
4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid
CID 65252904
S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate
CID 89371225
S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate
CID 89371229
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropane
CID 134553507
2-(3-methoxypropoxy)-2-methylpropane
CID 13445097
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] hydrogen carbonate
CID 88896989

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate?
The IUPAC name of S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate (CID 89371270) is S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate?
The canonical SMILES for S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate is COCCSC(=O)C(C)(C)CCOC(C)(C)C.
What is the InChIKey of S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate?
The InChIKey is BPWGBMAIGRDFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-12(2,3)16-8-7-13(4,5)11(14)17-10-9-15-6/h7-10H2,1-6H3.
What are the key properties of S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate?
S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate has a molecular weight of 262.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate is sourced from PubChem (CID 89371270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).