2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene

C10H11NO2S — CID 123602936

IUPAC2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene
SMILES[C-]#[N+]CSc1c(OC)cccc1OC
InChIInChI=1S/C10H11NO2S/c1-11-7-14-10-8(12-2)5-4-6-9(10)13-3/h4-6H,7H2,2-3H3
InChIKeyBHGBSXOBGJGGEI-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.67
Rot. Bonds4

About 2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene

2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene (PubChem CID 123602936) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene.

Molecular Properties

Compound Name2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene
PubChem CID123602936
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene
SMILES[C-]#[N+]CSc1c(OC)cccc1OC
InChIInChI=1S/C10H11NO2S/c1-11-7-14-10-8(12-2)5-4-6-9(10)13-3/h4-6H,7H2,2-3H3
InChIKeyBHGBSXOBGJGGEI-UHFFFAOYSA-N
XLogP2.67
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-1,3-dimethoxybenzene
CID 12913383
1-isocyano-2-methoxybenzene
CID 583673
1-(3-methoxy-2-methylsulfanylphenyl)ethanone
CID 117286399
1-chloro-2-isocyano-3-methoxybenzene
CID 23553774
1,2-dimethoxybenzene;dihydrochloride
CID 19834650
azane;1,2-dimethoxybenzene
CID 174437926
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
1,3-dimethoxy-2-(methoxymethyl)benzene
CID 86183606
2-chloro-1-ethylsulfanyl-3-methoxybenzene
CID 91876115
1-isocyano-3-methoxy-2-propan-2-ylbenzene
CID 156685675
(3-methoxy-2-methylphenyl) hypoiodite
CID 143394785
2-methoxy-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 172854405

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene?
The IUPAC name of 2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene (CID 123602936) is 2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene.
What is the SMILES notation for 2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene?
The canonical SMILES for 2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene is [C-]#[N+]CSc1c(OC)cccc1OC.
What is the InChIKey of 2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene?
The InChIKey is BHGBSXOBGJGGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-11-7-14-10-8(12-2)5-4-6-9(10)13-3/h4-6H,7H2,2-3H3.
What are the key properties of 2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene?
2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene has a molecular weight of 209.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethylsulfanyl)-1,3-dimethoxybenzene is sourced from PubChem (CID 123602936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).