(3R)-3-isothiocyanatopyrrolidine

C5H8N2S — CID 167718544

IUPAC(3R)-3-isothiocyanatopyrrolidine
SMILESS=C=N[C@@H]1CCNC1
InChIInChI=1S/C5H8N2S/c8-4-7-5-1-2-6-3-5/h5-6H,1-3H2/t5-/m1/s1
InChIKeyACMWZHASOSFRHU-RXMQYKEDSA-N
MW128.20 g/mol
LogP0.45
Rot. Bonds1

About (3R)-3-isothiocyanatopyrrolidine

(3R)-3-isothiocyanatopyrrolidine (PubChem CID 167718544) has the molecular formula C5H8N2S and a molecular weight of 128.20 g/mol. Its IUPAC name is (3R)-3-isothiocyanatopyrrolidine.

Molecular Properties

Compound Name(3R)-3-isothiocyanatopyrrolidine
PubChem CID167718544
Molecular FormulaC5H8N2S
Molecular Weight128.20 g/mol
Exact Mass128.04
IUPAC Name(3R)-3-isothiocyanatopyrrolidine
SMILESS=C=N[C@@H]1CCNC1
InChIInChI=1S/C5H8N2S/c8-4-7-5-1-2-6-3-5/h5-6H,1-3H2/t5-/m1/s1
InChIKeyACMWZHASOSFRHU-RXMQYKEDSA-N
XLogP0.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 50.45
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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Related Compounds

3-(isothiocyanatomethyl)pyrrolidine
CID 167718144
2,2-dimethyl-N-[(3R)-pyrrolidin-3-yl]propan-1-imine
CID 14836605
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
N-piperidin-3-ylmethanimine
CID 58804640
3-isocyanatoazetidine
CID 141192996
pyrrolidin-3-ol;uranium
CID 143428396
pyrrolidin-3-ol;yttrium
CID 171793712
(3R)-3-[2-[(3R)-pyrrolidin-3-yl]ethyl]pyrrolidine
CID 129415517
3-cyclopropylpyrrolidine;hydrochloride
CID 162517794
3-iodopyrrolidine;hydrochloride
CID 66569499
N-ethynyl-1-pyrrolidin-3-ylmethanimine
CID 146670454
(3S)-3-(azidomethyl)pyrrolidine;hydrochloride
CID 162435665

Frequently Asked Questions

What is the IUPAC name of (3R)-3-isothiocyanatopyrrolidine?
The IUPAC name of (3R)-3-isothiocyanatopyrrolidine (CID 167718544) is (3R)-3-isothiocyanatopyrrolidine.
What is the SMILES notation for (3R)-3-isothiocyanatopyrrolidine?
The canonical SMILES for (3R)-3-isothiocyanatopyrrolidine is S=C=N[C@@H]1CCNC1.
What is the InChIKey of (3R)-3-isothiocyanatopyrrolidine?
The InChIKey is ACMWZHASOSFRHU-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H8N2S/c8-4-7-5-1-2-6-3-5/h5-6H,1-3H2/t5-/m1/s1.
What are the key properties of (3R)-3-isothiocyanatopyrrolidine?
(3R)-3-isothiocyanatopyrrolidine has a molecular weight of 128.20 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-isothiocyanatopyrrolidine is sourced from PubChem (CID 167718544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).