[[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium

C11H21N2O3S+ — CID 123911317

IUPAC[[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium
SMILESC=[N+]=C(SC1CC(O)C(O)C(CO)C1)N(C)C
InChIInChI=1S/C11H21N2O3S/c1-12-11(13(2)3)17-8-4-7(6-14)10(16)9(15)5-8/h7-10,14-16H,1,4-6H2,2-3H3/q+1
InChIKeyMHZADXSTOZXRMZ-UHFFFAOYSA-N
MW261.37 g/mol
LogP-1.10
Rot. Bonds2

About [[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium

[[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium (PubChem CID 123911317) has the molecular formula C11H21N2O3S+ and a molecular weight of 261.37 g/mol. Its IUPAC name is [[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium.

Molecular Properties

Compound Name[[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium
PubChem CID123911317
Molecular FormulaC11H21N2O3S+
Molecular Weight261.37 g/mol
Exact Mass261.13
IUPAC Name[[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium
SMILESC=[N+]=C(SC1CC(O)C(O)C(CO)C1)N(C)C
InChIInChI=1S/C11H21N2O3S/c1-12-11(13(2)3)17-8-4-7(6-14)10(16)9(15)5-8/h7-10,14-16H,1,4-6H2,2-3H3/q+1
InChIKeyMHZADXSTOZXRMZ-UHFFFAOYSA-N
XLogP-1.10
TPSA78.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
actinium;5-(hydroxymethyl)-3-methylcyclohexane-1,2,4-triol
CID 59933789
[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(ethylamino)methylidene]-methylideneazanium
CID 123855526
3-ethyl-5-methylcyclohexane-1,2-diol
CID 118343814
[[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-(methylamino)methylidene]-methylideneazanium
CID 123949925
(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 89082502
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 159801457
[3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate
CID 123378597
4-(hydroxymethyl)-6-methoxycyclohexane-1,2,3-triol;methane
CID 159534501
5-(hydroxymethyl)cyclohexane-1,2,4-triol
CID 148585059

Frequently Asked Questions

What is the IUPAC name of [[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium?
The IUPAC name of [[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium (CID 123911317) is [[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium.
What is the SMILES notation for [[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium?
The canonical SMILES for [[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium is C=[N+]=C(SC1CC(O)C(O)C(CO)C1)N(C)C.
What is the InChIKey of [[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium?
The InChIKey is MHZADXSTOZXRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2O3S/c1-12-11(13(2)3)17-8-4-7(6-14)10(16)9(15)5-8/h7-10,14-16H,1,4-6H2,2-3H3/q+1.
What are the key properties of [[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium?
[[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium has a molecular weight of 261.37 g/mol, XLogP of -1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium is sourced from PubChem (CID 123911317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).