3-(2-methoxyethylamino)thiane-3-carbonitrile

C9H16N2OS — CID 62872774

IUPAC3-(2-methoxyethylamino)thiane-3-carbonitrile
SMILESCOCCNC1(C#N)CCCSC1
InChIInChI=1S/C9H16N2OS/c1-12-5-4-11-9(7-10)3-2-6-13-8-9/h11H,2-6,8H2,1H3
InChIKeyZCWKBXVKPXINHN-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.01
Rot. Bonds4

About 3-(2-methoxyethylamino)thiane-3-carbonitrile

3-(2-methoxyethylamino)thiane-3-carbonitrile (PubChem CID 62872774) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-methoxyethylamino)thiane-3-carbonitrile
PubChem CID62872774
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name3-(2-methoxyethylamino)thiane-3-carbonitrile
SMILESCOCCNC1(C#N)CCCSC1
InChIInChI=1S/C9H16N2OS/c1-12-5-4-11-9(7-10)3-2-6-13-8-9/h11H,2-6,8H2,1H3
InChIKeyZCWKBXVKPXINHN-UHFFFAOYSA-N
XLogP1.01
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylamino)thiane-3-carbonitrile?
The IUPAC name of 3-(2-methoxyethylamino)thiane-3-carbonitrile (CID 62872774) is 3-(2-methoxyethylamino)thiane-3-carbonitrile.
What is the SMILES notation for 3-(2-methoxyethylamino)thiane-3-carbonitrile?
The canonical SMILES for 3-(2-methoxyethylamino)thiane-3-carbonitrile is COCCNC1(C#N)CCCSC1.
What is the InChIKey of 3-(2-methoxyethylamino)thiane-3-carbonitrile?
The InChIKey is ZCWKBXVKPXINHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-12-5-4-11-9(7-10)3-2-6-13-8-9/h11H,2-6,8H2,1H3.
What are the key properties of 3-(2-methoxyethylamino)thiane-3-carbonitrile?
3-(2-methoxyethylamino)thiane-3-carbonitrile has a molecular weight of 200.31 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)thiane-3-carbonitrile is sourced from PubChem (CID 62872774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).