1-diazo-3-methylbutane-2-sulfinate

C5H9N2O2S- — CID 174439974

IUPAC1-diazo-3-methylbutane-2-sulfinate
SMILESCC(C)C(C=[N+]=[N-])S(=O)[O-]
InChIInChI=1S/C5H10N2O2S/c1-4(2)5(3-7-6)10(8)9/h3-5H,1-2H3,(H,8,9)/p-1
InChIKeyUORURKCZOSLPQA-UHFFFAOYSA-M
MW161.21 g/mol
LogP0.19
Rot. Bonds3

About 1-diazo-3-methylbutane-2-sulfinate

1-diazo-3-methylbutane-2-sulfinate (PubChem CID 174439974) has the molecular formula C5H9N2O2S- and a molecular weight of 161.21 g/mol. Its IUPAC name is 1-diazo-3-methylbutane-2-sulfinate.

Molecular Properties

Compound Name1-diazo-3-methylbutane-2-sulfinate
PubChem CID174439974
Molecular FormulaC5H9N2O2S-
Molecular Weight161.21 g/mol
Exact Mass161.04
IUPAC Name1-diazo-3-methylbutane-2-sulfinate
SMILESCC(C)C(C=[N+]=[N-])S(=O)[O-]
InChIInChI=1S/C5H10N2O2S/c1-4(2)5(3-7-6)10(8)9/h3-5H,1-2H3,(H,8,9)/p-1
InChIKeyUORURKCZOSLPQA-UHFFFAOYSA-M
XLogP0.19
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-methylidyneazaniumylethanesulfinate
CID 147046614
2-fluoropropane-1-sulfinate
CID 23206811
2,3-dimethylbutane-1-sulfinate
CID 57085502
hex-5-ene-3-sulfinate
CID 91536211
nonane-3,7-disulfinate
CID 57226459
1-cyanoethanesulfinate
CID 57151458
zinc bis(butane-2-sulfinate)
CID 88826639
[(3R)-1-diazo-2-methyl-4-oxopentan-3-yl]carbamic acid
CID 87563946
2-oxoethane-1,1-disulfinate
CID 175102813
(2S)-1-fluoro-3-hydroxypropane-2-sulfinate
CID 166959124
6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate
CID 166006031
3-(diazomethylsulfonyl)-4-methylpent-1-ene
CID 175235824

Frequently Asked Questions

What is the IUPAC name of 1-diazo-3-methylbutane-2-sulfinate?
The IUPAC name of 1-diazo-3-methylbutane-2-sulfinate (CID 174439974) is 1-diazo-3-methylbutane-2-sulfinate.
What is the SMILES notation for 1-diazo-3-methylbutane-2-sulfinate?
The canonical SMILES for 1-diazo-3-methylbutane-2-sulfinate is CC(C)C(C=[N+]=[N-])S(=O)[O-].
What is the InChIKey of 1-diazo-3-methylbutane-2-sulfinate?
The InChIKey is UORURKCZOSLPQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10N2O2S/c1-4(2)5(3-7-6)10(8)9/h3-5H,1-2H3,(H,8,9)/p-1.
What are the key properties of 1-diazo-3-methylbutane-2-sulfinate?
1-diazo-3-methylbutane-2-sulfinate has a molecular weight of 161.21 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3-methylbutane-2-sulfinate is sourced from PubChem (CID 174439974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).