2-methylidenebutane-1-sulfinate

C5H9O2S- — CID 91263092

IUPAC2-methylidenebutane-1-sulfinate
SMILESC=C(CC)CS(=O)[O-]
InChIInChI=1S/C5H10O2S/c1-3-5(2)4-8(6)7/h2-4H2,1H3,(H,6,7)/p-1
InChIKeyORSQHCHLJLXEFT-UHFFFAOYSA-M
MW133.19 g/mol
LogP0.83
Rot. Bonds3

About 2-methylidenebutane-1-sulfinate

2-methylidenebutane-1-sulfinate (PubChem CID 91263092) has the molecular formula C5H9O2S- and a molecular weight of 133.19 g/mol. Its IUPAC name is 2-methylidenebutane-1-sulfinate.

Molecular Properties

Compound Name2-methylidenebutane-1-sulfinate
PubChem CID91263092
Molecular FormulaC5H9O2S-
Molecular Weight133.19 g/mol
Exact Mass133.03
IUPAC Name2-methylidenebutane-1-sulfinate
SMILESC=C(CC)CS(=O)[O-]
InChIInChI=1S/C5H10O2S/c1-3-5(2)4-8(6)7/h2-4H2,1H3,(H,6,7)/p-1
InChIKeyORSQHCHLJLXEFT-UHFFFAOYSA-M
XLogP0.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 50.83
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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Related Compounds

2-methylprop-2-ene-1-sulfinate
CID 5035958
2-methylsulfonylprop-2-ene-1-sulfinate
CID 90940636
3-methylidenepentane;hydrate
CID 162329688
2-cyanoprop-2-ene-1-sulfinate
CID 175012017
2-hydroxyiminopropane-1-sulfinate
CID 174297142
sodium 3-methylidenepentanoate
CID 175560303
hydroxymethanesulfinate
CID 3566445
butan-2-one;sulfurous acid
CID 19882018
potassium;butane;hydrogen sulfite
CID 174393404
(propanoylamino)methanesulfinate
CID 174668441
2,3-dichloroprop-2-ene-1-sulfinate
CID 56998237
potassium;hydrogen sulfite;propanamide
CID 174649785

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutane-1-sulfinate?
The IUPAC name of 2-methylidenebutane-1-sulfinate (CID 91263092) is 2-methylidenebutane-1-sulfinate.
What is the SMILES notation for 2-methylidenebutane-1-sulfinate?
The canonical SMILES for 2-methylidenebutane-1-sulfinate is C=C(CC)CS(=O)[O-].
What is the InChIKey of 2-methylidenebutane-1-sulfinate?
The InChIKey is ORSQHCHLJLXEFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O2S/c1-3-5(2)4-8(6)7/h2-4H2,1H3,(H,6,7)/p-1.
What are the key properties of 2-methylidenebutane-1-sulfinate?
2-methylidenebutane-1-sulfinate has a molecular weight of 133.19 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutane-1-sulfinate is sourced from PubChem (CID 91263092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).