ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate

C12H20O4S — CID 172612205

IUPACethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
SMILESCCOC(=O)C1(CC)SCCCC12OCCO2
InChIInChI=1S/C12H20O4S/c1-3-11(10(13)14-4-2)12(6-5-9-17-11)15-7-8-16-12/h3-9H2,1-2H3
InChIKeyDGDFUNYAIJNUEO-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.97
Rot. Bonds3

About ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate

ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate (PubChem CID 172612205) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate.

Molecular Properties

Compound Nameethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
PubChem CID172612205
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Nameethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
SMILESCCOC(=O)C1(CC)SCCCC12OCCO2
InChIInChI=1S/C12H20O4S/c1-3-11(10(13)14-4-2)12(6-5-9-17-11)15-7-8-16-12/h3-9H2,1-2H3
InChIKeyDGDFUNYAIJNUEO-UHFFFAOYSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(acetylthio)-2-(1,4-dioxaspiro[4.5]dec-8-yl)acetate
CID 58329709
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid, methyl ester
CID 85594397
Ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
CID 172612311
S-ethyl (2R,3R,4aR,5R,7aR)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 11382465
Methyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117168671
Methyl 2-[2-methyl-2-(thian-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168769
Methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate
CID 117168965
Methyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117169257
2-[2-Methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117169258
Methyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117169259
Methyl 9-methylsulfanyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 121215777

Frequently Asked Questions

What is the IUPAC name of ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate?
The IUPAC name of ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate (CID 172612205) is ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate.
What is the SMILES notation for ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate?
The canonical SMILES for ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate is CCOC(=O)C1(CC)SCCCC12OCCO2.
What is the InChIKey of ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate?
The InChIKey is DGDFUNYAIJNUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-3-11(10(13)14-4-2)12(6-5-9-17-11)15-7-8-16-12/h3-9H2,1-2H3.
What are the key properties of ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate?
ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate has a molecular weight of 260.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate is sourced from PubChem (CID 172612205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).