S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate

C13H24O3S — CID 89371229

IUPACS-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate
SMILESCOCCSC(=O)C(C)(C)OC1CCCCC1
InChIInChI=1S/C13H24O3S/c1-13(2,12(14)17-10-9-15-3)16-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3
InChIKeyBDZGZIOMKBSODU-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.02
Rot. Bonds6

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

S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate (PubChem CID 89371229) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate
PubChem CID89371229
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC NameS-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate
SMILESCOCCSC(=O)C(C)(C)OC1CCCCC1
InChIInChI=1S/C13H24O3S/c1-13(2,12(14)17-10-9-15-3)16-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3
InChIKeyBDZGZIOMKBSODU-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.02
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-(cyclopentylmethoxy)-2-methylpropanethioate
CID 89371267
S-(2-methoxyethyl) 3-cyclobutyloxy-2,2-dimethylpropanethioate
CID 89371281
S-(2-methoxyethyl) 2-ethoxy-2-methylpropanethioate
CID 89371199
2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid
CID 114999950
S-(2-methoxyethyl) 3-amino-2,2-dimethyl-3-oxopropanethioate
CID 144967678
2-methoxyethoxycyclohexane
CID 20550469
N-cyclopentyloxy-2-(2-methoxyethylsulfanyl)acetamide
CID 83207353
2-cyclobutyloxy-3-methoxy-2-methylpropanoic acid
CID 114997758
2-cyclohexyloxy-2-cyclopropylpropanoic acid
CID 82238646
N-(2-cyclohexyloxyethyl)-2-methoxy-2-methylpropanamide
CID 113233400
S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780108

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate?
The IUPAC name of S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate (CID 89371229) is S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate?
The canonical SMILES for S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate is COCCSC(=O)C(C)(C)OC1CCCCC1.
What is the InChIKey of S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate?
The InChIKey is BDZGZIOMKBSODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-13(2,12(14)17-10-9-15-3)16-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3.
What are the key properties of S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate?
S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate has a molecular weight of 260.40 g/mol, XLogP of 3.02, 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-cyclohexyloxy-2-methylpropanethioate is sourced from PubChem (CID 89371229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).