3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine

C10H18N2S — CID 22895099

IUPAC3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine
SMILESCC1(C)CC(CN=C=S)C(C)(C)N1
InChIInChI=1S/C10H18N2S/c1-9(2)5-8(6-11-7-13)10(3,4)12-9/h8,12H,5-6H2,1-4H3
InChIKeyVAMTXBFILWKBMB-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.26
Rot. Bonds2

About 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine

3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine (PubChem CID 22895099) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine.

Molecular Properties

Compound Name3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine
PubChem CID22895099
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine
SMILESCC1(C)CC(CN=C=S)C(C)(C)N1
InChIInChI=1S/C10H18N2S/c1-9(2)5-8(6-11-7-13)10(3,4)12-9/h8,12H,5-6H2,1-4H3
InChIKeyVAMTXBFILWKBMB-UHFFFAOYSA-N
XLogP2.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine?
The IUPAC name of 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine (CID 22895099) is 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine.
What is the SMILES notation for 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine?
The canonical SMILES for 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine is CC1(C)CC(CN=C=S)C(C)(C)N1.
What is the InChIKey of 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine?
The InChIKey is VAMTXBFILWKBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-9(2)5-8(6-11-7-13)10(3,4)12-9/h8,12H,5-6H2,1-4H3.
What are the key properties of 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine?
3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine has a molecular weight of 198.33 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidine is sourced from PubChem (CID 22895099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).