tert-butyl methanesulfinate

C5H12O2S — CID 20710414

IUPACtert-butyl methanesulfinate
SMILESCS(=O)OC(C)(C)C
InChIInChI=1S/C5H12O2S/c1-5(2,3)7-8(4)6/h1-4H3
InChIKeyFAUWHUUVNYXZBE-UHFFFAOYSA-N
MW136.22 g/mol
LogP1.10
Rot. Bonds1

About tert-butyl methanesulfinate

tert-butyl methanesulfinate (PubChem CID 20710414) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is tert-butyl methanesulfinate.

Molecular Properties

Compound Nametert-butyl methanesulfinate
PubChem CID20710414
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Nametert-butyl methanesulfinate
SMILESCS(=O)OC(C)(C)C
InChIInChI=1S/C5H12O2S/c1-5(2,3)7-8(4)6/h1-4H3
InChIKeyFAUWHUUVNYXZBE-UHFFFAOYSA-N
XLogP1.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl methanesulfinate?
The IUPAC name of tert-butyl methanesulfinate (CID 20710414) is tert-butyl methanesulfinate.
What is the SMILES notation for tert-butyl methanesulfinate?
The canonical SMILES for tert-butyl methanesulfinate is CS(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl methanesulfinate?
The InChIKey is FAUWHUUVNYXZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-5(2,3)7-8(4)6/h1-4H3.
What are the key properties of tert-butyl methanesulfinate?
tert-butyl methanesulfinate has a molecular weight of 136.22 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl methanesulfinate is sourced from PubChem (CID 20710414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).