3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol

C15H24O3S — CID 11836235

IUPAC3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol
SMILESCC(c1ccc(C(C)(C)C)cc1)S(=O)CC(O)CO
InChIInChI=1S/C15H24O3S/c1-11(19(18)10-14(17)9-16)12-5-7-13(8-6-12)15(2,3)4/h5-8,11,14,16-17H,9-10H2,1-4H3
InChIKeyVJBMAHPFRJIDFW-UHFFFAOYSA-N
MW284.42 g/mol
LogP2.15
Rot. Bonds5

About 3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol

3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol (PubChem CID 11836235) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol
PubChem CID11836235
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol
SMILESCC(c1ccc(C(C)(C)C)cc1)S(=O)CC(O)CO
InChIInChI=1S/C15H24O3S/c1-11(19(18)10-14(17)9-16)12-5-7-13(8-6-12)15(2,3)4/h5-8,11,14,16-17H,9-10H2,1-4H3
InChIKeyVJBMAHPFRJIDFW-UHFFFAOYSA-N
XLogP2.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol?
The IUPAC name of 3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol (CID 11836235) is 3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol.
What is the SMILES notation for 3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol?
The canonical SMILES for 3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol is CC(c1ccc(C(C)(C)C)cc1)S(=O)CC(O)CO.
What is the InChIKey of 3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol?
The InChIKey is VJBMAHPFRJIDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-11(19(18)10-14(17)9-16)12-5-7-13(8-6-12)15(2,3)4/h5-8,11,14,16-17H,9-10H2,1-4H3.
What are the key properties of 3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol?
3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol has a molecular weight of 284.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butylphenyl)ethylsulfinyl]propane-1,2-diol is sourced from PubChem (CID 11836235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).