1-tert-butylsulfinylbutan-2-ol

C8H18O2S — CID 545286

IUPAC1-tert-butylsulfinylbutan-2-ol
SMILESCCC(O)CS(=O)C(C)(C)C
InChIInChI=1S/C8H18O2S/c1-5-7(9)6-11(10)8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyXBCSNEMVRFXMFA-UHFFFAOYSA-N
MW178.30 g/mol
LogP1.30
Rot. Bonds3

About 1-tert-butylsulfinylbutan-2-ol

1-tert-butylsulfinylbutan-2-ol (PubChem CID 545286) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is 1-tert-butylsulfinylbutan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfinylbutan-2-ol
PubChem CID545286
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Name1-tert-butylsulfinylbutan-2-ol
SMILESCCC(O)CS(=O)C(C)(C)C
InChIInChI=1S/C8H18O2S/c1-5-7(9)6-11(10)8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyXBCSNEMVRFXMFA-UHFFFAOYSA-N
XLogP1.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfinylbutan-2-ol?
The IUPAC name of 1-tert-butylsulfinylbutan-2-ol (CID 545286) is 1-tert-butylsulfinylbutan-2-ol.
What is the SMILES notation for 1-tert-butylsulfinylbutan-2-ol?
The canonical SMILES for 1-tert-butylsulfinylbutan-2-ol is CCC(O)CS(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfinylbutan-2-ol?
The InChIKey is XBCSNEMVRFXMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S/c1-5-7(9)6-11(10)8(2,3)4/h7,9H,5-6H2,1-4H3.
What are the key properties of 1-tert-butylsulfinylbutan-2-ol?
1-tert-butylsulfinylbutan-2-ol has a molecular weight of 178.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfinylbutan-2-ol is sourced from PubChem (CID 545286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).