3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol

C12H22O3S — CID 107771198

IUPAC3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol
SMILESCC(O)C(C)SCC1COC2(CCCC2)O1
InChIInChI=1S/C12H22O3S/c1-9(13)10(2)16-8-11-7-14-12(15-11)5-3-4-6-12/h9-11,13H,3-8H2,1-2H3
InChIKeyLJYNBTJFXYGARZ-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.17
Rot. Bonds4

About 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol

3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol (PubChem CID 107771198) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol
PubChem CID107771198
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol
SMILESCC(O)C(C)SCC1COC2(CCCC2)O1
InChIInChI=1S/C12H22O3S/c1-9(13)10(2)16-8-11-7-14-12(15-11)5-3-4-6-12/h9-11,13H,3-8H2,1-2H3
InChIKeyLJYNBTJFXYGARZ-UHFFFAOYSA-N
XLogP2.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(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
((3aS,4R,6aR)-2,2-Dimethyltetrahydrothieno[3,4-d][1,3]dioxol-4-yl)methanol
CID 11063220
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-3,3-bis(ethylsulfanyl)propan-1-ol
CID 14055262
4-Pentoxythiolan-3-ol
CID 18953123
1,4-Dioxa-7-thiaspiro[4.4]nonan-6-ylmethanol
CID 21276500
[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol
CID 29928061
[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol
CID 29928067
(2,2-Dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)methanol
CID 45358189

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol?
The IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol (CID 107771198) is 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol?
The canonical SMILES for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol is CC(O)C(C)SCC1COC2(CCCC2)O1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol?
The InChIKey is LJYNBTJFXYGARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-9(13)10(2)16-8-11-7-14-12(15-11)5-3-4-6-12/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol?
3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butan-2-ol has a molecular weight of 246.37 g/mol, XLogP of 2.17, 4 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)butan-2-ol is sourced from PubChem (CID 107771198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).