1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol

C17H28O3S — CID 2843263

IUPAC1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol
SMILESCCCCS(=O)CC(O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H28O3S/c1-5-6-11-21(19)13-15(18)12-20-16-9-7-14(8-10-16)17(2,3)4/h7-10,15,18H,5-6,11-13H2,1-4H3
InChIKeyKPRBTZIUCYGGGK-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.27
Rot. Bonds8

About 1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol

1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol (PubChem CID 2843263) has the molecular formula C17H28O3S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol
PubChem CID2843263
Molecular FormulaC17H28O3S
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol
SMILESCCCCS(=O)CC(O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H28O3S/c1-5-6-11-21(19)13-15(18)12-20-16-9-7-14(8-10-16)17(2,3)4/h7-10,15,18H,5-6,11-13H2,1-4H3
InChIKeyKPRBTZIUCYGGGK-UHFFFAOYSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol (CID 2843263) is 1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol is CCCCS(=O)CC(O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol?
The InChIKey is KPRBTZIUCYGGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-5-6-11-21(19)13-15(18)12-20-16-9-7-14(8-10-16)17(2,3)4/h7-10,15,18H,5-6,11-13H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol?
1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol has a molecular weight of 312.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-butylsulfinylpropan-2-ol is sourced from PubChem (CID 2843263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).