1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol

C11H22O3S — CID 63987628

IUPAC1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CSC1CCOCC1
InChIInChI=1S/C11H22O3S/c1-9(2)14-7-10(12)8-15-11-3-5-13-6-4-11/h9-12H,3-8H2,1-2H3
InChIKeyBYRIHLAJBUSCCX-UHFFFAOYSA-N
MW234.36 g/mol
LogP1.68
Rot. Bonds6

About 1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol

1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol (PubChem CID 63987628) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol
PubChem CID63987628
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CSC1CCOCC1
InChIInChI=1S/C11H22O3S/c1-9(2)14-7-10(12)8-15-11-3-5-13-6-4-11/h9-12H,3-8H2,1-2H3
InChIKeyBYRIHLAJBUSCCX-UHFFFAOYSA-N
XLogP1.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol (CID 63987628) is 1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CSC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol?
The InChIKey is BYRIHLAJBUSCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-9(2)14-7-10(12)8-15-11-3-5-13-6-4-11/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol?
1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol has a molecular weight of 234.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 63987628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).