azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol

C11H14MnNO4S+ — CID 134898160

IUPACazanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol
SMILESC[C@@H]1C=CC=C[C@@H]1SCCO.N#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C9H14OS.2CO.Mn.NO/c1-8-4-2-3-5-9(8)11-7-6-10;2*1-2;;1-2/h2-5,8-10H,6-7H2,1H3;;;;/q;;;;+1/t8-,9+;;;;/m1..../s1
InChIKeySIOOKPOZBIROLR-UKTYMXBTSA-N
MW311.24 g/mol
LogP1.66
Rot. Bonds3

About azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol

azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol (PubChem CID 134898160) has the molecular formula C11H14MnNO4S+ and a molecular weight of 311.24 g/mol. Its IUPAC name is azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol.

Molecular Properties

Compound Nameazanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol
PubChem CID134898160
Molecular FormulaC11H14MnNO4S+
Molecular Weight311.24 g/mol
Exact Mass311.00
IUPAC Nameazanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol
SMILESC[C@@H]1C=CC=C[C@@H]1SCCO.N#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C9H14OS.2CO.Mn.NO/c1-8-4-2-3-5-9(8)11-7-6-10;2*1-2;;1-2/h2-5,8-10H,6-7H2,1H3;;;;/q;;;;+1/t8-,9+;;;;/m1..../s1
InChIKeySIOOKPOZBIROLR-UKTYMXBTSA-N
XLogP1.66
TPSA103.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol
CID 134886835
2-(6-Methylcyclohexa-1,3-dien-1-yl)sulfanylethanol
CID 142084785
2-[(1S)-1-cyclopenta-2,4-dien-1-ylethyl]sulfanylethanol
CID 129757476

Frequently Asked Questions

What is the IUPAC name of azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol?
The IUPAC name of azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol (CID 134898160) is azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol.
What is the SMILES notation for azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol?
The canonical SMILES for azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol is C[C@@H]1C=CC=C[C@@H]1SCCO.N#[O+].[C-]#[O+].[C-]#[O+].[Mn].
What is the InChIKey of azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol?
The InChIKey is SIOOKPOZBIROLR-UKTYMXBTSA-N. The full InChI is InChI=1S/C9H14OS.2CO.Mn.NO/c1-8-4-2-3-5-9(8)11-7-6-10;2*1-2;;1-2/h2-5,8-10H,6-7H2,1H3;;;;/q;;;;+1/t8-,9+;;;;/m1..../s1.
What are the key properties of azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol?
azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol has a molecular weight of 311.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanylidyneoxidanium;carbon monoxide;manganese;2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol is sourced from PubChem (CID 134898160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).