S-(4,6-Dimethyl-2-Pyrimidinyl) O-(Phenylmethyl) Carbonothioate

CAS: 42116-21-2 | C14H14N2O2S

Loading 3D structure...

CAS Registry Number: 42116-21-2

Molecular Formula: C14H14N2O2S

Molecular Mass: 274.34 g/mol

S-(4,6-Dimethyl-2-Pyrimidinyl) O-(Phenylmethyl) Carbonothioate

Carbonothioic acid, S-(4,6-dimethyl-2-pyrimidinyl) O-(phenylmethyl) ester

S-(4,6-Dimethyl-2-pyrimidinyl) O-(phenylmethyl) carbonothioate

(Phenylmethyl) (4,6-dimethylpyrimidin-2-yl)sulfanylmethanoate

Cc1cc(C)nc(SC(=O)OCc2ccccc2)n1

InChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	274.34 g/mol	CAS Common Chemistry
	274.34499999999997 g/mol	RDKit
	274.077598688 g/mol	RDKit
Canonical SMILES	O=C(OCC=1C=CC=CC1)SC=2N=C(C=C(N2)C)C	CAS Common Chemistry
InChI	InChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=DGAUFTRWMCEXLW-UHFFFAOYSA-N	CAS Common Chemistry
Name	S-(4,6-Dimethyl-2-pyrimidinyl) O-(phenylmethyl) carbonothioate	CAS Common Chemistry
Heavy Atom Count	19	RDKit
Hydrogen Bond Acceptors	5	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	52.08 Å²	RDKit
LogP	3.5223400000000025	RDKit
Molar Refractivity	73.99000000000004	RDKit