methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate

C10H16O3S — CID 165447920

IUPACmethyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate
SMILESCCC1(C(=O)OC)OC12CCSCC2
InChIInChI=1S/C10H16O3S/c1-3-10(8(11)12-2)9(13-10)4-6-14-7-5-9/h3-7H2,1-2H3
InChIKeyADVXWIDRAHCNKD-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.60
Rot. Bonds2

About methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate

methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate (PubChem CID 165447920) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate
PubChem CID165447920
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Namemethyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate
SMILESCCC1(C(=O)OC)OC12CCSCC2
InChIInChI=1S/C10H16O3S/c1-3-10(8(11)12-2)9(13-10)4-6-14-7-5-9/h3-7H2,1-2H3
InChIKeyADVXWIDRAHCNKD-UHFFFAOYSA-N
XLogP1.60
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethyl-1-oxaspiro[2.2]pentane-2-carboxylate
CID 15207484
ethyl 2-ethyl-1-oxaspiro[2.7]decane-2-carboxylate
CID 79299007
methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate
CID 165444419
methyl 4-hydroxythiane-4-carboxylate
CID 62214662
methyl 3-(butan-2-ylamino)thiolane-3-carboxylate
CID 61023768
methyl 2-ethyl-3-(methoxymethyl)-3-propan-2-yloxirane-2-carboxylate
CID 165447840
methyl 2-amino-6-thiaspiro[2.5]octane-2-carboxylate
CID 84670226
methyl 4-(propan-2-ylamino)thiane-4-carboxylate
CID 61317383
ethyl 2-ethyl-5-methyl-1-oxaspiro[2.4]heptane-2-carboxylate
CID 79298034
methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
CID 14984831
methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate
CID 97246767
methyl 3-ethyl-2,3-dimethyloxirane-2-carboxylate
CID 12916411

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate (CID 165447920) is methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate is CCC1(C(=O)OC)OC12CCSCC2.
What is the InChIKey of methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate?
The InChIKey is ADVXWIDRAHCNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-3-10(8(11)12-2)9(13-10)4-6-14-7-5-9/h3-7H2,1-2H3.
What are the key properties of methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate?
methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate has a molecular weight of 216.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 165447920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).