S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate

C13H24O3S — CID 89371267

IUPACS-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate
SMILESCOCCSC(=O)C(C)(C)OCC1CCCC1
InChIInChI=1S/C13H24O3S/c1-13(2,12(14)17-9-8-15-3)16-10-11-6-4-5-7-11/h11H,4-10H2,1-3H3
InChIKeyWPZHCZFHOOJMON-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.88
Rot. Bonds7

About S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate

S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate (PubChem CID 89371267) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate
PubChem CID89371267
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC NameS-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate
SMILESCOCCSC(=O)C(C)(C)OCC1CCCC1
InChIInChI=1S/C13H24O3S/c1-13(2,12(14)17-9-8-15-3)16-10-11-6-4-5-7-11/h11H,4-10H2,1-3H3
InChIKeyWPZHCZFHOOJMON-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate?
The IUPAC name of S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate (CID 89371267) is S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate?
The canonical SMILES for S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate is COCCSC(=O)C(C)(C)OCC1CCCC1.
What is the InChIKey of S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate?
The InChIKey is WPZHCZFHOOJMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-13(2,12(14)17-9-8-15-3)16-10-11-6-4-5-7-11/h11H,4-10H2,1-3H3.
What are the key properties of S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate?
S-(2-methoxyethyl) 2-(cyclopentylmethoxy)-2-methylpropanethioate has a molecular weight of 260.40 g/mol, XLogP of 2.88, 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-(cyclopentylmethoxy)-2-methylpropanethioate is sourced from PubChem (CID 89371267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).