3-tert-butylsulfonylpropan-1-ol

C7H16O3S — CID 14965523

IUPAC3-tert-butylsulfonylpropan-1-ol
SMILESCC(C)(C)S(=O)(=O)CCCO
InChIInChI=1S/C7H16O3S/c1-7(2,3)11(9,10)6-4-5-8/h8H,4-6H2,1-3H3
InChIKeyGJPUSXYFLSLGMD-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.58
Rot. Bonds3

About 3-tert-butylsulfonylpropan-1-ol

3-tert-butylsulfonylpropan-1-ol (PubChem CID 14965523) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-tert-butylsulfonylpropan-1-ol.

Molecular Properties

Compound Name3-tert-butylsulfonylpropan-1-ol
PubChem CID14965523
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name3-tert-butylsulfonylpropan-1-ol
SMILESCC(C)(C)S(=O)(=O)CCCO
InChIInChI=1S/C7H16O3S/c1-7(2,3)11(9,10)6-4-5-8/h8H,4-6H2,1-3H3
InChIKeyGJPUSXYFLSLGMD-UHFFFAOYSA-N
XLogP0.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonylpropan-1-ol?
The IUPAC name of 3-tert-butylsulfonylpropan-1-ol (CID 14965523) is 3-tert-butylsulfonylpropan-1-ol.
What is the SMILES notation for 3-tert-butylsulfonylpropan-1-ol?
The canonical SMILES for 3-tert-butylsulfonylpropan-1-ol is CC(C)(C)S(=O)(=O)CCCO.
What is the InChIKey of 3-tert-butylsulfonylpropan-1-ol?
The InChIKey is GJPUSXYFLSLGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-7(2,3)11(9,10)6-4-5-8/h8H,4-6H2,1-3H3.
What are the key properties of 3-tert-butylsulfonylpropan-1-ol?
3-tert-butylsulfonylpropan-1-ol has a molecular weight of 180.27 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonylpropan-1-ol is sourced from PubChem (CID 14965523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).