1-tert-butylsulfonylpropan-1-ol

C7H16O3S — CID 173089702

IUPAC1-tert-butylsulfonylpropan-1-ol
SMILESCCC(O)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C7H16O3S/c1-5-6(8)11(9,10)7(2,3)4/h6,8H,5H2,1-4H3
InChIKeyOPCYQNGDCPCSSL-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.93
Rot. Bonds2

About 1-tert-butylsulfonylpropan-1-ol

1-tert-butylsulfonylpropan-1-ol (PubChem CID 173089702) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-tert-butylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-tert-butylsulfonylpropan-1-ol
PubChem CID173089702
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name1-tert-butylsulfonylpropan-1-ol
SMILESCCC(O)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C7H16O3S/c1-5-6(8)11(9,10)7(2,3)4/h6,8H,5H2,1-4H3
InChIKeyOPCYQNGDCPCSSL-UHFFFAOYSA-N
XLogP0.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonylpropan-1-ol?
The IUPAC name of 1-tert-butylsulfonylpropan-1-ol (CID 173089702) is 1-tert-butylsulfonylpropan-1-ol.
What is the SMILES notation for 1-tert-butylsulfonylpropan-1-ol?
The canonical SMILES for 1-tert-butylsulfonylpropan-1-ol is CCC(O)S(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfonylpropan-1-ol?
The InChIKey is OPCYQNGDCPCSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-5-6(8)11(9,10)7(2,3)4/h6,8H,5H2,1-4H3.
What are the key properties of 1-tert-butylsulfonylpropan-1-ol?
1-tert-butylsulfonylpropan-1-ol has a molecular weight of 180.27 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonylpropan-1-ol is sourced from PubChem (CID 173089702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).