3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol

C11H20O4S — CID 79683315

IUPAC3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCC1COC2(CCCC2)O1
InChIInChI=1S/C11H20O4S/c12-5-9(13)7-16-8-10-6-14-11(15-10)3-1-2-4-11/h9-10,12-13H,1-8H2
InChIKeyIFQNKCCWZMMBHE-UHFFFAOYSA-N
MW248.34 g/mol
LogP0.76
Rot. Bonds5

About 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol

3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol (PubChem CID 79683315) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol
PubChem CID79683315
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCC1COC2(CCCC2)O1
InChIInChI=1S/C11H20O4S/c12-5-9(13)7-16-8-10-6-14-11(15-10)3-1-2-4-11/h9-10,12-13H,1-8H2
InChIKeyIFQNKCCWZMMBHE-UHFFFAOYSA-N
XLogP0.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576720
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 10858905
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-3,3-bis(ethylsulfanyl)propan-1-ol
CID 14055262
[(2R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-oxathiolan-2-yl]methanol
CID 15659031
(1S)-3-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 134929672
(1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 134929673
(1S)-2,3-dideuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 134929749
[2-(2,2-Dimethyl-1,3-dioxolan-4-yl)-1,3-oxathiolan-5-yl]methanol
CID 178326395
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-3,3-bis(ethylsulfanyl)propane-1,2-diol
CID 298230

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol (CID 79683315) is 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol is OCC(O)CSCC1COC2(CCCC2)O1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol?
The InChIKey is IFQNKCCWZMMBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c12-5-9(13)7-16-8-10-6-14-11(15-10)3-1-2-4-11/h9-10,12-13H,1-8H2.
What are the key properties of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol?
3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol has a molecular weight of 248.34 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79683315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).