3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol

C11H20O3S — CID 66127429

IUPAC3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol
SMILESOCCCSCC1COC2(CCCC2)O1
InChIInChI=1S/C11H20O3S/c12-6-3-7-15-9-10-8-13-11(14-10)4-1-2-5-11/h10,12H,1-9H2
InChIKeyPFUORLGQBSSXLO-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.79
Rot. Bonds5

About 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol

3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol (PubChem CID 66127429) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol
PubChem CID66127429
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol
SMILESOCCCSCC1COC2(CCCC2)O1
InChIInChI=1S/C11H20O3S/c12-6-3-7-15-9-10-8-13-11(14-10)4-1-2-5-11/h10,12H,1-9H2
InChIKeyPFUORLGQBSSXLO-UHFFFAOYSA-N
XLogP1.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 11011411
1,4-Dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol
CID 21276500
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithiolan-2-yl)ethanol
CID 143235565
1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone
CID 10711157
[2-Methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol
CID 13275290
(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 14055263
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)acetic acid
CID 43169802

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol?
The IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol (CID 66127429) is 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol?
The canonical SMILES for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol is OCCCSCC1COC2(CCCC2)O1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol?
The InChIKey is PFUORLGQBSSXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c12-6-3-7-15-9-10-8-13-11(14-10)4-1-2-5-11/h10,12H,1-9H2.
What are the key properties of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol?
3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol has a molecular weight of 232.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-1-ol is sourced from PubChem (CID 66127429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).