S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate

C12H22O3S — CID 89371281

IUPACS-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate
SMILESCOCCSC(=O)C(C)(C)COC1CCC1
InChIInChI=1S/C12H22O3S/c1-12(2,9-15-10-5-4-6-10)11(13)16-8-7-14-3/h10H,4-9H2,1-3H3
InChIKeyILNOQQHSOODWBD-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.49
Rot. Bonds7

About S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate

S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate (PubChem CID 89371281) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate
PubChem CID89371281
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC NameS-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate
SMILESCOCCSC(=O)C(C)(C)COC1CCC1
InChIInChI=1S/C12H22O3S/c1-12(2,9-15-10-5-4-6-10)11(13)16-8-7-14-3/h10H,4-9H2,1-3H3
InChIKeyILNOQQHSOODWBD-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.49
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'}

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Related Compounds

S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate
CID 89371225
S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate
CID 89371229
S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate
CID 89371267
S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate
CID 144967678
S-(2-methoxyethyl) 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
CID 144606300
S-(2-methoxyethyl) 2-ethoxy-2-methylpropanethioate
CID 89371199
4-cyclobutyloxybut-2-enoic acid
CID 76940507
2-methoxyethoxycyclohexane
CID 20550469
2-cyclobutyloxy-3-methoxy-2-methylpropanoic acid
CID 114997758
2,2,2-triethoxyethoxycyclobutane
CID 159766824
N-cyclopentyloxy-2-(2-methoxyethylsulfanyl)acetamide
CID 83207353
2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid
CID 114999950

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate?
The IUPAC name of S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate (CID 89371281) is S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate is COCCSC(=O)C(C)(C)COC1CCC1.
What is the InChIKey of S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate?
The InChIKey is ILNOQQHSOODWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-12(2,9-15-10-5-4-6-10)11(13)16-8-7-14-3/h10H,4-9H2,1-3H3.
What are the key properties of S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate?
S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate has a molecular weight of 246.37 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 89371281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).