S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate

C12H22O3S — CID 89371225

IUPACS-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate
SMILESCOCCSC(=O)C(C)(C)OC1CCCC1
InChIInChI=1S/C12H22O3S/c1-12(2,11(13)16-9-8-14-3)15-10-6-4-5-7-10/h10H,4-9H2,1-3H3
InChIKeyFUBSDAOSCHKGCS-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.63
Rot. Bonds6

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

S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate (PubChem CID 89371225) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate
PubChem CID89371225
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC NameS-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate
SMILESCOCCSC(=O)C(C)(C)OC1CCCC1
InChIInChI=1S/C12H22O3S/c1-12(2,11(13)16-9-8-14-3)15-10-6-4-5-7-10/h10H,4-9H2,1-3H3
InChIKeyFUBSDAOSCHKGCS-UHFFFAOYSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.63
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-cyclopentyloxy-2-methylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate?
The IUPAC name of S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate (CID 89371225) is S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate?
The canonical SMILES for S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate is COCCSC(=O)C(C)(C)OC1CCCC1.
What is the InChIKey of S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate?
The InChIKey is FUBSDAOSCHKGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-12(2,11(13)16-9-8-14-3)15-10-6-4-5-7-10/h10H,4-9H2,1-3H3.
What are the key properties of S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate?
S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate has a molecular weight of 246.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate is sourced from PubChem (CID 89371225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).