1-isothiocyanato-2-(2-methoxyethoxy)ethane

C6H11NO2S — CID 22101683

IUPAC1-isothiocyanato-2-(2-methoxyethoxy)ethane
SMILESCOCCOCCN=C=S
InChIInChI=1S/C6H11NO2S/c1-8-4-5-9-3-2-7-6-10/h2-5H2,1H3
InChIKeyHGHGRSRFCRMJRG-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.75
Rot. Bonds6

About 1-isothiocyanato-2-(2-methoxyethoxy)ethane

1-isothiocyanato-2-(2-methoxyethoxy)ethane (PubChem CID 22101683) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 1-isothiocyanato-2-(2-methoxyethoxy)ethane.

Molecular Properties

Compound Name1-isothiocyanato-2-(2-methoxyethoxy)ethane
PubChem CID22101683
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name1-isothiocyanato-2-(2-methoxyethoxy)ethane
SMILESCOCCOCCN=C=S
InChIInChI=1S/C6H11NO2S/c1-8-4-5-9-3-2-7-6-10/h2-5H2,1H3
InChIKeyHGHGRSRFCRMJRG-UHFFFAOYSA-N
XLogP0.75
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-(2-methoxyethoxy)ethane?
The IUPAC name of 1-isothiocyanato-2-(2-methoxyethoxy)ethane (CID 22101683) is 1-isothiocyanato-2-(2-methoxyethoxy)ethane.
What is the SMILES notation for 1-isothiocyanato-2-(2-methoxyethoxy)ethane?
The canonical SMILES for 1-isothiocyanato-2-(2-methoxyethoxy)ethane is COCCOCCN=C=S.
What is the InChIKey of 1-isothiocyanato-2-(2-methoxyethoxy)ethane?
The InChIKey is HGHGRSRFCRMJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-8-4-5-9-3-2-7-6-10/h2-5H2,1H3.
What are the key properties of 1-isothiocyanato-2-(2-methoxyethoxy)ethane?
1-isothiocyanato-2-(2-methoxyethoxy)ethane has a molecular weight of 161.23 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-(2-methoxyethoxy)ethane is sourced from PubChem (CID 22101683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).