4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole

C9H12N2OS — CID 134535441

IUPAC4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole
SMILESCC[C@@H](N=C=S)c1c(C)noc1C
InChIInChI=1S/C9H12N2OS/c1-4-8(10-5-13)9-6(2)11-12-7(9)3/h8H,4H2,1-3H3/t8-/m1/s1
InChIKeyDFEBMYQIDZXPKB-MRVPVSSYSA-N
MW196.27 g/mol
LogP2.85
Rot. Bonds3

About 4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole

4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 134535441) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole
PubChem CID134535441
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole
SMILESCC[C@@H](N=C=S)c1c(C)noc1C
InChIInChI=1S/C9H12N2OS/c1-4-8(10-5-13)9-6(2)11-12-7(9)3/h8H,4H2,1-3H3/t8-/m1/s1
InChIKeyDFEBMYQIDZXPKB-MRVPVSSYSA-N
XLogP2.85
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]pentan-3-amine
CID 115896745
2-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-1-ol
CID 82406639
2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid
CID 47003039
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylbutan-1-amine
CID 115888090
3,5-dimethyl-4-pentadecan-8-yl-1,2-oxazole
CID 130325174
1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-yn-1-ol
CID 86720328
(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine;hydrochloride
CID 127263741
4-dodecan-5-yl-3,5-dimethyl-1,2-oxazole
CID 170386435
1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl thiocyanate
CID 142354021
butane;ethane;3,4,5-trimethyl-1,2-oxazole
CID 142187309
2-[(1S)-1-[[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]amino]propyl]phenol
CID 99703169
2-[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]propyl]phenol
CID 102561803

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole (CID 134535441) is 4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole is CC[C@@H](N=C=S)c1c(C)noc1C.
What is the InChIKey of 4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is DFEBMYQIDZXPKB-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-4-8(10-5-13)9-6(2)11-12-7(9)3/h8H,4H2,1-3H3/t8-/m1/s1.
What are the key properties of 4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole?
4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 196.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-isothiocyanatopropyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 134535441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).