(5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium

C6H9N2O3S+ — CID 136835066

IUPAC(5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium
SMILESC[C@H]1OC(=O)C([N+]#N)=S(O)[C@H]1C
InChIInChI=1S/C6H8N2O3S/c1-3-4(2)12(10)5(8-7)6(9)11-3/h3-4H,1-2H3/p+1/t3-,4+,12?/m1/s1
InChIKeyIPZIQTSFWOGBJA-PBXFGCFMSA-O
MW189.22 g/mol
LogP1.05
Rot. Bonds

About (5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium

(5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium (PubChem CID 136835066) has the molecular formula C6H9N2O3S+ and a molecular weight of 189.22 g/mol. Its IUPAC name is (5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium.

Molecular Properties

Compound Name(5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium
PubChem CID136835066
Molecular FormulaC6H9N2O3S+
Molecular Weight189.22 g/mol
Exact Mass189.03
IUPAC Name(5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium
SMILESC[C@H]1OC(=O)C([N+]#N)=S(O)[C@H]1C
InChIInChI=1S/C6H8N2O3S/c1-3-4(2)12(10)5(8-7)6(9)11-3/h3-4H,1-2H3/p+1/t3-,4+,12?/m1/s1
InChIKeyIPZIQTSFWOGBJA-PBXFGCFMSA-O
XLogP1.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one
CID 11693946
4,5-dihydroxy-6-methyloxane-2,3-dione
CID 123619824
(2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one
CID 11805021
(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one
CID 71528693
(2R,3S)-3-hydroxy-2-methyl-5-[(2R,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
CID 135921651
4-amino-5-methyl-1,3-dioxolan-2-one
CID 67944601
4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 85100035
(4R)-4,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 101415408
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3S,4R,5R)-3-hydroxy-4,5-dimethyloxolan-2-one
CID 130927474
3,4-dihydroxy-2-methyl-2H-furan-5-one
CID 54676244
(3R,4S,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4S,5R)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5R)-3-amino-4,5-dimethyloxolan-2-one
CID 161481341

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium?
The IUPAC name of (5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium (CID 136835066) is (5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium.
What is the SMILES notation for (5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium?
The canonical SMILES for (5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium is C[C@H]1OC(=O)C([N+]#N)=S(O)[C@H]1C.
What is the InChIKey of (5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium?
The InChIKey is IPZIQTSFWOGBJA-PBXFGCFMSA-O. The full InChI is InChI=1S/C6H8N2O3S/c1-3-4(2)12(10)5(8-7)6(9)11-3/h3-4H,1-2H3/p+1/t3-,4+,12?/m1/s1.
What are the key properties of (5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium?
(5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium has a molecular weight of 189.22 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium is sourced from PubChem (CID 136835066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).