6-isothiocyanato-5-methyl-1,3-benzoxazole

C9H6N2OS — CID 119083474

IUPAC6-isothiocyanato-5-methyl-1,3-benzoxazole
SMILESCc1cc2ncoc2cc1N=C=S
InChIInChI=1S/C9H6N2OS/c1-6-2-8-9(12-4-10-8)3-7(6)11-5-13/h2-4H,1H3
InChIKeyWFPIGKONBUTOFP-UHFFFAOYSA-N
MW190.23 g/mol
LogP2.87
Rot. Bonds1

About 6-isothiocyanato-5-methyl-1,3-benzoxazole

6-isothiocyanato-5-methyl-1,3-benzoxazole (PubChem CID 119083474) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is 6-isothiocyanato-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-isothiocyanato-5-methyl-1,3-benzoxazole
PubChem CID119083474
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC Name6-isothiocyanato-5-methyl-1,3-benzoxazole
SMILESCc1cc2ncoc2cc1N=C=S
InChIInChI=1S/C9H6N2OS/c1-6-2-8-9(12-4-10-8)3-7(6)11-5-13/h2-4H,1H3
InChIKeyWFPIGKONBUTOFP-UHFFFAOYSA-N
XLogP2.87
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanato-5-methyl-1,3-benzoxazole?
The IUPAC name of 6-isothiocyanato-5-methyl-1,3-benzoxazole (CID 119083474) is 6-isothiocyanato-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 6-isothiocyanato-5-methyl-1,3-benzoxazole?
The canonical SMILES for 6-isothiocyanato-5-methyl-1,3-benzoxazole is Cc1cc2ncoc2cc1N=C=S.
What is the InChIKey of 6-isothiocyanato-5-methyl-1,3-benzoxazole?
The InChIKey is WFPIGKONBUTOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS/c1-6-2-8-9(12-4-10-8)3-7(6)11-5-13/h2-4H,1H3.
What are the key properties of 6-isothiocyanato-5-methyl-1,3-benzoxazole?
6-isothiocyanato-5-methyl-1,3-benzoxazole has a molecular weight of 190.23 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanato-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 119083474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).