4-methylpent-2-ene-1-sulfinic acid

C6H12O2S — CID 57111975

IUPAC4-methylpent-2-ene-1-sulfinic acid
SMILESCC(C)C=CCS(=O)O
InChIInChI=1S/C6H12O2S/c1-6(2)4-3-5-9(7)8/h3-4,6H,5H2,1-2H3,(H,7,8)
InChIKeyAAGXRSAYSGLYOR-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.42
Rot. Bonds3

About 4-methylpent-2-ene-1-sulfinic acid

4-methylpent-2-ene-1-sulfinic acid (PubChem CID 57111975) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 4-methylpent-2-ene-1-sulfinic acid.

Molecular Properties

Compound Name4-methylpent-2-ene-1-sulfinic acid
PubChem CID57111975
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name4-methylpent-2-ene-1-sulfinic acid
SMILESCC(C)C=CCS(=O)O
InChIInChI=1S/C6H12O2S/c1-6(2)4-3-5-9(7)8/h3-4,6H,5H2,1-2H3,(H,7,8)
InChIKeyAAGXRSAYSGLYOR-UHFFFAOYSA-N
XLogP1.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoroprop-2-ene-1-sulfinic acid
CID 91373158
(E)-4-methylpent-2-en-1-ol
CID 5362786
4-oxobut-2-ene-1-sulfinic acid
CID 174294233
6-methylhept-4-en-2-one
CID 57170951
4,4,4-trichlorobut-2-ene-1-sulfinic acid
CID 57207954
2,7-dimethyloct-5-en-3-one
CID 76678559
4-methylpent-2-ene-1-sulfonic acid
CID 88707577
(Z)-6-methylhept-4-enoic acid
CID 55298227
2-methyl-1-sulfinoiminopropane
CID 147140394
1-bromo-4-methylpent-2-ene
CID 71375147
(E)-2,6-dimethylhept-3-ene
CID 5364654
methyl (Z)-5-methylhex-3-enoate
CID 117268010

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-2-ene-1-sulfinic acid?
The IUPAC name of 4-methylpent-2-ene-1-sulfinic acid (CID 57111975) is 4-methylpent-2-ene-1-sulfinic acid.
What is the SMILES notation for 4-methylpent-2-ene-1-sulfinic acid?
The canonical SMILES for 4-methylpent-2-ene-1-sulfinic acid is CC(C)C=CCS(=O)O.
What is the InChIKey of 4-methylpent-2-ene-1-sulfinic acid?
The InChIKey is AAGXRSAYSGLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-6(2)4-3-5-9(7)8/h3-4,6H,5H2,1-2H3,(H,7,8).
What are the key properties of 4-methylpent-2-ene-1-sulfinic acid?
4-methylpent-2-ene-1-sulfinic acid has a molecular weight of 148.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-2-ene-1-sulfinic acid is sourced from PubChem (CID 57111975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).