2-methylpent-1-ene-3-sulfinate

C6H11O2S- — CID 90928762

IUPAC2-methylpent-1-ene-3-sulfinate
SMILESC=C(C)C(CC)S(=O)[O-]
InChIInChI=1S/C6H12O2S/c1-4-6(5(2)3)9(7)8/h6H,2,4H2,1,3H3,(H,7,8)/p-1
InChIKeyILMWOGUTNUIADB-UHFFFAOYSA-M
MW147.22 g/mol
LogP1.22
Rot. Bonds3

About 2-methylpent-1-ene-3-sulfinate

2-methylpent-1-ene-3-sulfinate (PubChem CID 90928762) has the molecular formula C6H11O2S- and a molecular weight of 147.22 g/mol. Its IUPAC name is 2-methylpent-1-ene-3-sulfinate.

Molecular Properties

Compound Name2-methylpent-1-ene-3-sulfinate
PubChem CID90928762
Molecular FormulaC6H11O2S-
Molecular Weight147.22 g/mol
Exact Mass147.05
IUPAC Name2-methylpent-1-ene-3-sulfinate
SMILESC=C(C)C(CC)S(=O)[O-]
InChIInChI=1S/C6H12O2S/c1-4-6(5(2)3)9(7)8/h6H,2,4H2,1,3H3,(H,7,8)/p-1
InChIKeyILMWOGUTNUIADB-UHFFFAOYSA-M
XLogP1.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpent-1-ene-3-sulfinate?
The IUPAC name of 2-methylpent-1-ene-3-sulfinate (CID 90928762) is 2-methylpent-1-ene-3-sulfinate.
What is the SMILES notation for 2-methylpent-1-ene-3-sulfinate?
The canonical SMILES for 2-methylpent-1-ene-3-sulfinate is C=C(C)C(CC)S(=O)[O-].
What is the InChIKey of 2-methylpent-1-ene-3-sulfinate?
The InChIKey is ILMWOGUTNUIADB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2S/c1-4-6(5(2)3)9(7)8/h6H,2,4H2,1,3H3,(H,7,8)/p-1.
What are the key properties of 2-methylpent-1-ene-3-sulfinate?
2-methylpent-1-ene-3-sulfinate has a molecular weight of 147.22 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-1-ene-3-sulfinate is sourced from PubChem (CID 90928762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).