methyl 3-methylbut-2-ene-1-sulfinate

C6H12O2S — CID 10942605

IUPACmethyl 3-methylbut-2-ene-1-sulfinate
SMILESCOS(=O)CC=C(C)C
InChIInChI=1S/C6H12O2S/c1-6(2)4-5-9(7)8-3/h4H,5H2,1-3H3
InChIKeyCCUZRZHINVBMHB-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.26
Rot. Bonds3

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

methyl 3-methylbut-2-ene-1-sulfinate (PubChem CID 10942605) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is methyl 3-methylbut-2-ene-1-sulfinate.

Molecular Properties

Compound Namemethyl 3-methylbut-2-ene-1-sulfinate
PubChem CID10942605
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Namemethyl 3-methylbut-2-ene-1-sulfinate
SMILESCOS(=O)CC=C(C)C
InChIInChI=1S/C6H12O2S/c1-6(2)4-5-9(7)8-3/h4H,5H2,1-3H3
InChIKeyCCUZRZHINVBMHB-UHFFFAOYSA-N
XLogP1.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.26
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 methyl 3-methylbut-2-ene-1-sulfinate?
The IUPAC name of methyl 3-methylbut-2-ene-1-sulfinate (CID 10942605) is methyl 3-methylbut-2-ene-1-sulfinate.
What is the SMILES notation for methyl 3-methylbut-2-ene-1-sulfinate?
The canonical SMILES for methyl 3-methylbut-2-ene-1-sulfinate is COS(=O)CC=C(C)C.
What is the InChIKey of methyl 3-methylbut-2-ene-1-sulfinate?
The InChIKey is CCUZRZHINVBMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-6(2)4-5-9(7)8-3/h4H,5H2,1-3H3.
What are the key properties of methyl 3-methylbut-2-ene-1-sulfinate?
methyl 3-methylbut-2-ene-1-sulfinate has a molecular weight of 148.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbut-2-ene-1-sulfinate is sourced from PubChem (CID 10942605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).