2-methylpropyl propane-1-sulfinate

C7H16O2S — CID 134928022

IUPAC2-methylpropyl propane-1-sulfinate
SMILESCCCS(=O)OCC(C)C
InChIInChI=1S/C7H16O2S/c1-4-5-10(8)9-6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyPMAFBNLXSNSIQU-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.73
Rot. Bonds5

About 2-methylpropyl propane-1-sulfinate

2-methylpropyl propane-1-sulfinate (PubChem CID 134928022) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2-methylpropyl propane-1-sulfinate.

Molecular Properties

Compound Name2-methylpropyl propane-1-sulfinate
PubChem CID134928022
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name2-methylpropyl propane-1-sulfinate
SMILESCCCS(=O)OCC(C)C
InChIInChI=1S/C7H16O2S/c1-4-5-10(8)9-6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyPMAFBNLXSNSIQU-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl propane-1-sulfinate?
The IUPAC name of 2-methylpropyl propane-1-sulfinate (CID 134928022) is 2-methylpropyl propane-1-sulfinate.
What is the SMILES notation for 2-methylpropyl propane-1-sulfinate?
The canonical SMILES for 2-methylpropyl propane-1-sulfinate is CCCS(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl propane-1-sulfinate?
The InChIKey is PMAFBNLXSNSIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-4-5-10(8)9-6-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 2-methylpropyl propane-1-sulfinate?
2-methylpropyl propane-1-sulfinate has a molecular weight of 164.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl propane-1-sulfinate is sourced from PubChem (CID 134928022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).