lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate

C5H7LiO2S — CID 122229942

IUPAClithium (1E)-2-methylbuta-1,3-diene-1-sulfinate
SMILESC=C/C(C)=C/S(=O)[O-].[Li+]
InChIInChI=1S/C5H8O2S.Li/c1-3-5(2)4-8(6)7;/h3-4H,1H2,2H3,(H,6,7);/q;+1/p-1/b5-4+;
InChIKeyHAHDSGQIBIXKBW-FXRZFVDSSA-M
MW138.12 g/mol
LogP-2.04
Rot. Bonds2

About lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate

lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate (PubChem CID 122229942) has the molecular formula C5H7LiO2S and a molecular weight of 138.12 g/mol. Its IUPAC name is lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate.

Molecular Properties

Compound Namelithium (1E)-2-methylbuta-1,3-diene-1-sulfinate
PubChem CID122229942
Molecular FormulaC5H7LiO2S
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Namelithium (1E)-2-methylbuta-1,3-diene-1-sulfinate
SMILESC=C/C(C)=C/S(=O)[O-].[Li+]
InChIInChI=1S/C5H8O2S.Li/c1-3-5(2)4-8(6)7;/h3-4H,1H2,2H3,(H,6,7);/q;+1/p-1/b5-4+;
InChIKeyHAHDSGQIBIXKBW-FXRZFVDSSA-M
XLogP-2.04
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethenesulfinate;prop-2-enoic acid
CID 174788778
ethenesulfinate;methane
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2,2-diaminoethenesulfinate
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1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene
CID 85299579
ethane;(3Z)-3-methylpenta-1,3-diene;propane
CID 143719744
hydrogen sulfite;prop-2-enoic acid
CID 90273216
CID 18513305
CID 18513305
2-methylbuta-1,3-dienyl-λ2-plumbane
CID 173091187
[(1E)-2-methylbuta-1,3-dienyl]phosphane
CID 118945946
(3E)-3-methylhexa-1,3,5-triene
CID 5367380
CID 175223737
CID 175223737
hydrogen sulfite;methyl prop-2-enoate
CID 174688508

Frequently Asked Questions

What is the IUPAC name of lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate?
The IUPAC name of lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate (CID 122229942) is lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate.
What is the SMILES notation for lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate?
The canonical SMILES for lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate is C=C/C(C)=C/S(=O)[O-].[Li+].
What is the InChIKey of lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate?
The InChIKey is HAHDSGQIBIXKBW-FXRZFVDSSA-M. The full InChI is InChI=1S/C5H8O2S.Li/c1-3-5(2)4-8(6)7;/h3-4H,1H2,2H3,(H,6,7);/q;+1/p-1/b5-4+;.
What are the key properties of lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate?
lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate has a molecular weight of 138.12 g/mol, XLogP of -2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1E)-2-methylbuta-1,3-diene-1-sulfinate is sourced from PubChem (CID 122229942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).