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

C12H22O3S — CID 66103378

IUPAC3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol
SMILESCC(CO)CSCC1COC2(CCCC2)O1
InChIInChI=1S/C12H22O3S/c1-10(6-13)8-16-9-11-7-14-12(15-11)4-2-3-5-12/h10-11,13H,2-9H2,1H3
InChIKeyGUHLEBJFKXVMIB-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.03
Rot. Bonds5

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

3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol (PubChem CID 66103378) 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)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol
PubChem CID66103378
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol
SMILESCC(CO)CSCC1COC2(CCCC2)O1
InChIInChI=1S/C12H22O3S/c1-10(6-13)8-16-9-11-7-14-12(15-11)4-2-3-5-12/h10-11,13H,2-9H2,1H3
InChIKeyGUHLEBJFKXVMIB-UHFFFAOYSA-N
XLogP2.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol?
The IUPAC name of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol (CID 66103378) is 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol?
The canonical SMILES for 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol is CC(CO)CSCC1COC2(CCCC2)O1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol?
The InChIKey is GUHLEBJFKXVMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-10(6-13)8-16-9-11-7-14-12(15-11)4-2-3-5-12/h10-11,13H,2-9H2,1H3.
What are the key properties of 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol?
3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropan-1-ol has a molecular weight of 246.37 g/mol, XLogP of 2.03, 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)-2-methylpropan-1-ol is sourced from PubChem (CID 66103378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).