3-propan-2-ylsulfonylprop-1-en-2-ol

C6H12O3S — CID 158782107

IUPAC3-propan-2-ylsulfonylprop-1-en-2-ol
SMILESC=C(O)CS(=O)(=O)C(C)C
InChIInChI=1S/C6H12O3S/c1-5(2)10(8,9)4-6(3)7/h5,7H,3-4H2,1-2H3
InChIKeyIRFBOFASHXCNTI-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.88
Rot. Bonds3

About 3-propan-2-ylsulfonylprop-1-en-2-ol

3-propan-2-ylsulfonylprop-1-en-2-ol (PubChem CID 158782107) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-propan-2-ylsulfonylprop-1-en-2-ol.

Molecular Properties

Compound Name3-propan-2-ylsulfonylprop-1-en-2-ol
PubChem CID158782107
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name3-propan-2-ylsulfonylprop-1-en-2-ol
SMILESC=C(O)CS(=O)(=O)C(C)C
InChIInChI=1S/C6H12O3S/c1-5(2)10(8,9)4-6(3)7/h5,7H,3-4H2,1-2H3
InChIKeyIRFBOFASHXCNTI-UHFFFAOYSA-N
XLogP0.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-1,1,1-trifluoropropan-2-yl]sulfonylprop-1-en-2-ol
CID 173990482
2-Ethenylsulfonylpropan-2-ol
CID 20453509
3-(Methylsulfinyl)-1-propen-2-ol
CID 45085144
2-Propan-2-ylsulfonylpropan-2-ol
CID 54012837
(Z)-3-propylsulfonylbut-2-en-2-ol
CID 89932275
2-Ethylsulfonylpropan-2-ol
CID 117037301
(3S)-3-methylsulfonylbut-1-en-2-ol
CID 126550643
3-Methylsulfonylprop-1-en-2-olate
CID 148549608
3-Methylsulfonylprop-1-en-2-ol
CID 148549609
3-(2-Hydroxyprop-2-enylsulfonyl)prop-1-en-2-ol
CID 156298746
3-Ethylsulfonylprop-1-en-2-ol
CID 164832283
3-Ethenylsulfonylprop-1-en-2-ol
CID 174785035

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfonylprop-1-en-2-ol?
The IUPAC name of 3-propan-2-ylsulfonylprop-1-en-2-ol (CID 158782107) is 3-propan-2-ylsulfonylprop-1-en-2-ol.
What is the SMILES notation for 3-propan-2-ylsulfonylprop-1-en-2-ol?
The canonical SMILES for 3-propan-2-ylsulfonylprop-1-en-2-ol is C=C(O)CS(=O)(=O)C(C)C.
What is the InChIKey of 3-propan-2-ylsulfonylprop-1-en-2-ol?
The InChIKey is IRFBOFASHXCNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5(2)10(8,9)4-6(3)7/h5,7H,3-4H2,1-2H3.
What are the key properties of 3-propan-2-ylsulfonylprop-1-en-2-ol?
3-propan-2-ylsulfonylprop-1-en-2-ol has a molecular weight of 164.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfonylprop-1-en-2-ol is sourced from PubChem (CID 158782107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).