ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

C17H22O4S — CID 123783640

IUPACethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(Sc2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H22O4S/c1-2-19-15(18)16(22-14-6-4-3-5-7-14)8-10-17(11-9-16)20-12-13-21-17/h3-7H,2,8-13H2,1H3
InChIKeyVGXRWUUFTFKKPZ-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.40
Rot. Bonds4

About ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 123783640) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID123783640
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Nameethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(Sc2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H22O4S/c1-2-19-15(18)16(22-14-6-4-3-5-7-14)8-10-17(11-9-16)20-12-13-21-17/h3-7H,2,8-13H2,1H3
InChIKeyVGXRWUUFTFKKPZ-UHFFFAOYSA-N
XLogP3.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-[2-(4-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate
CID 114450499
Methyl 4-[2-(2-fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylate
CID 114450758
4-(4-Methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one
CID 11325115
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
(4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70802945
[(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate
CID 71167537
Ethyl 8-(phenylselanyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 86703720
1-Phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 141398516
(3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 141977519
(5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one
CID 10885472
(5S)-3-[(13R)-13-(methoxymethoxy)-13-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 101353667
Methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate
CID 114450615

Frequently Asked Questions

What is the IUPAC name of ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 123783640) is ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(Sc2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is VGXRWUUFTFKKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-2-19-15(18)16(22-14-6-4-3-5-7-14)8-10-17(11-9-16)20-12-13-21-17/h3-7H,2,8-13H2,1H3.
What are the key properties of ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 123783640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).