6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid

C8H17N3O3S — CID 166006032

IUPAC6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid
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)
InChIKeyGTUYVDUWVOMUHJ-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.68
Rot. Bonds6

About 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid

6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid (PubChem CID 166006032) has the molecular formula C8H17N3O3S and a molecular weight of 235.31 g/mol. Its IUPAC name is 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid.

Molecular Properties

Compound Name6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid
PubChem CID166006032
Molecular FormulaC8H17N3O3S
Molecular Weight235.31 g/mol
Exact Mass235.10
IUPAC Name6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid
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)
InChIKeyGTUYVDUWVOMUHJ-UHFFFAOYSA-N
XLogP1.68
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-sulfinate
CID 166006031
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4-azido-2,2-dimethylbutanal
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ethyl 4-azido-2,2-dimethylbutanoate
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2-(3-azidopropanoylamino)-2-methylpropanoic acid
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4-azido-2,3,3-trimethylbutanal
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(2S)-1-azido-4-methylpentan-2-ol
CID 99983319
tert-butyl 4-azido-2-methylbutanoate
CID 150269304
N-(2-azidoethyl)-2-methylbutanamide
CID 61343601
4-azido-1-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutan-2-ol
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4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide
CID 166871024
N-(4-azido-3,3-dimethyl-2-propan-2-yloxybutyl)methanesulfonamide
CID 118241711

Frequently Asked Questions

What is the IUPAC name of 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid?
The IUPAC name of 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid (CID 166006032) is 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid.
What is the SMILES notation for 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid?
The canonical SMILES for 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid 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-sulfinic acid?
The InChIKey is GTUYVDUWVOMUHJ-UHFFFAOYSA-N. 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).
What are the key properties of 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid?
6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid has a molecular weight of 235.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-3-hydroxy-4,4-dimethylhexane-2-sulfinic acid is sourced from PubChem (CID 166006032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).