methyl butane-1-sulfinate

C5H12O2S — CID 6420692

IUPACmethyl butane-1-sulfinate
SMILESCCCCS(=O)OC
InChIInChI=1S/C5H12O2S/c1-3-4-5-8(6)7-2/h3-5H2,1-2H3
InChIKeyHRRNQRJSBFSSKN-UHFFFAOYSA-N
MW136.22 g/mol
LogP1.10
Rot. Bonds4

About methyl butane-1-sulfinate

methyl butane-1-sulfinate (PubChem CID 6420692) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is methyl butane-1-sulfinate.

Molecular Properties

Compound Namemethyl butane-1-sulfinate
PubChem CID6420692
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Namemethyl butane-1-sulfinate
SMILESCCCCS(=O)OC
InChIInChI=1S/C5H12O2S/c1-3-4-5-8(6)7-2/h3-5H2,1-2H3
InChIKeyHRRNQRJSBFSSKN-UHFFFAOYSA-N
XLogP1.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 methyl butane-1-sulfinate?
The IUPAC name of methyl butane-1-sulfinate (CID 6420692) is methyl butane-1-sulfinate.
What is the SMILES notation for methyl butane-1-sulfinate?
The canonical SMILES for methyl butane-1-sulfinate is CCCCS(=O)OC.
What is the InChIKey of methyl butane-1-sulfinate?
The InChIKey is HRRNQRJSBFSSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-3-4-5-8(6)7-2/h3-5H2,1-2H3.
What are the key properties of methyl butane-1-sulfinate?
methyl butane-1-sulfinate has a molecular weight of 136.22 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl butane-1-sulfinate is sourced from PubChem (CID 6420692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).