6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate

C8H16N3O3S- — CID 166006031

IUPAC6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate
SMILESCC(C(O)C(C)(C)CCN=[N+]=[N-])S(=O)[O-]
InChIInChI=1S/C8H17N3O3S/c1-6(15(13)14)7(12)8(2,3)4-5-10-11-9/h6-7,12H,4-5H2,1-3H3,(H,13,14)/p-1
InChIKeyGTUYVDUWVOMUHJ-UHFFFAOYSA-M
MW234.30 g/mol
LogP1.34
Rot. Bonds6

About 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate

6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate (PubChem CID 166006031) has the molecular formula C8H16N3O3S- and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate.

Molecular Properties

Compound Name6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate
PubChem CID166006031
Molecular FormulaC8H16N3O3S-
Molecular Weight234.30 g/mol
Exact Mass234.09
IUPAC Name6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate
SMILESCC(C(O)C(C)(C)CCN=[N+]=[N-])S(=O)[O-]
InChIInChI=1S/C8H17N3O3S/c1-6(15(13)14)7(12)8(2,3)4-5-10-11-9/h6-7,12H,4-5H2,1-3H3,(H,13,14)/p-1
InChIKeyGTUYVDUWVOMUHJ-UHFFFAOYSA-M
XLogP1.34
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid
CID 166006032
5-azido-1-isocyano-3,3-dimethylpentan-2-ol
CID 164939936
4-azido-2,2-dimethylbutanal
CID 151597619
3-azidopropane-1-sulfinate
CID 152765724
8-azido-3-hydroxyoctane-1-sulfinate
CID 138734798
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
4-azido-2,3,3-trimethylbutanal
CID 174381314
(2S)-1-azido-4-methylpentan-2-ol
CID 99983319
tert-butyl 4-azido-2-methylbutanoate
CID 150269304
3-azidopropanoyl sulfite
CID 174986930
4-azido-1-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutan-2-ol
CID 174057536
4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide
CID 166871024

Frequently Asked Questions

What is the IUPAC name of 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate?
The IUPAC name of 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate (CID 166006031) is 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate.
What is the SMILES notation for 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate?
The canonical SMILES for 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate is CC(C(O)C(C)(C)CCN=[N+]=[N-])S(=O)[O-].
What is the InChIKey of 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate?
The InChIKey is GTUYVDUWVOMUHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N3O3S/c1-6(15(13)14)7(12)8(2,3)4-5-10-11-9/h6-7,12H,4-5H2,1-3H3,(H,13,14)/p-1.
What are the key properties of 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate?
6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate has a molecular weight of 234.30 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinate is sourced from PubChem (CID 166006031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).