propyl 3-methylbut-2-ene-1-sulfinate

C8H16O2S — CID 14934780

IUPACpropyl 3-methylbut-2-ene-1-sulfinate
SMILESCCCOS(=O)CC=C(C)C
InChIInChI=1S/C8H16O2S/c1-4-6-10-11(9)7-5-8(2)3/h5H,4,6-7H2,1-3H3
InChIKeySMBKCISAPIGWBK-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.04
Rot. Bonds5

About propyl 3-methylbut-2-ene-1-sulfinate

propyl 3-methylbut-2-ene-1-sulfinate (PubChem CID 14934780) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is propyl 3-methylbut-2-ene-1-sulfinate.

Molecular Properties

Compound Namepropyl 3-methylbut-2-ene-1-sulfinate
PubChem CID14934780
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Namepropyl 3-methylbut-2-ene-1-sulfinate
SMILESCCCOS(=O)CC=C(C)C
InChIInChI=1S/C8H16O2S/c1-4-6-10-11(9)7-5-8(2)3/h5H,4,6-7H2,1-3H3
InChIKeySMBKCISAPIGWBK-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.04
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 propyl 3-methylbut-2-ene-1-sulfinate?
The IUPAC name of propyl 3-methylbut-2-ene-1-sulfinate (CID 14934780) is propyl 3-methylbut-2-ene-1-sulfinate.
What is the SMILES notation for propyl 3-methylbut-2-ene-1-sulfinate?
The canonical SMILES for propyl 3-methylbut-2-ene-1-sulfinate is CCCOS(=O)CC=C(C)C.
What is the InChIKey of propyl 3-methylbut-2-ene-1-sulfinate?
The InChIKey is SMBKCISAPIGWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-6-10-11(9)7-5-8(2)3/h5H,4,6-7H2,1-3H3.
What are the key properties of propyl 3-methylbut-2-ene-1-sulfinate?
propyl 3-methylbut-2-ene-1-sulfinate has a molecular weight of 176.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-methylbut-2-ene-1-sulfinate is sourced from PubChem (CID 14934780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).