propan-2-yl (E)-but-2-ene-1-sulfinate

C7H14O2S — CID 14116053

IUPACpropan-2-yl (E)-but-2-ene-1-sulfinate
SMILESC/C=C/CS(=O)OC(C)C
InChIInChI=1S/C7H14O2S/c1-4-5-6-10(8)9-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyBOFGQHPBZOLKNH-SNAWJCMRSA-N
MW162.25 g/mol
LogP1.65
Rot. Bonds4

About propan-2-yl (E)-but-2-ene-1-sulfinate

propan-2-yl (E)-but-2-ene-1-sulfinate (PubChem CID 14116053) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is propan-2-yl (E)-but-2-ene-1-sulfinate.

Molecular Properties

Compound Namepropan-2-yl (E)-but-2-ene-1-sulfinate
PubChem CID14116053
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Namepropan-2-yl (E)-but-2-ene-1-sulfinate
SMILESC/C=C/CS(=O)OC(C)C
InChIInChI=1S/C7H14O2S/c1-4-5-6-10(8)9-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyBOFGQHPBZOLKNH-SNAWJCMRSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-but-2-ene-1-sulfinate?
The IUPAC name of propan-2-yl (E)-but-2-ene-1-sulfinate (CID 14116053) is propan-2-yl (E)-but-2-ene-1-sulfinate.
What is the SMILES notation for propan-2-yl (E)-but-2-ene-1-sulfinate?
The canonical SMILES for propan-2-yl (E)-but-2-ene-1-sulfinate is C/C=C/CS(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-but-2-ene-1-sulfinate?
The InChIKey is BOFGQHPBZOLKNH-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-5-6-10(8)9-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+.
What are the key properties of propan-2-yl (E)-but-2-ene-1-sulfinate?
propan-2-yl (E)-but-2-ene-1-sulfinate has a molecular weight of 162.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-but-2-ene-1-sulfinate is sourced from PubChem (CID 14116053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).