2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol

C13H20O2S — CID 57311583

IUPAC2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol
SMILESCSc1cc(C(C)CO)ccc1C(C)CO
InChIInChI=1S/C13H20O2S/c1-9(7-14)11-4-5-12(10(2)8-15)13(6-11)16-3/h4-6,9-10,14-15H,7-8H2,1-3H3
InChIKeyXMYNNHBEJOJAHK-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.60
Rot. Bonds5

About 2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol

2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol (PubChem CID 57311583) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol.

Molecular Properties

Compound Name2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol
PubChem CID57311583
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol
SMILESCSc1cc(C(C)CO)ccc1C(C)CO
InChIInChI=1S/C13H20O2S/c1-9(7-14)11-4-5-12(10(2)8-15)13(6-11)16-3/h4-6,9-10,14-15H,7-8H2,1-3H3
InChIKeyXMYNNHBEJOJAHK-UHFFFAOYSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol?
The IUPAC name of 2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol (CID 57311583) is 2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol.
What is the SMILES notation for 2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol?
The canonical SMILES for 2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol is CSc1cc(C(C)CO)ccc1C(C)CO.
What is the InChIKey of 2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol?
The InChIKey is XMYNNHBEJOJAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-9(7-14)11-4-5-12(10(2)8-15)13(6-11)16-3/h4-6,9-10,14-15H,7-8H2,1-3H3.
What are the key properties of 2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol?
2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol has a molecular weight of 240.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxypropan-2-yl)-3-methylsulfanylphenyl]propan-1-ol is sourced from PubChem (CID 57311583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).