6-methyl-3H-1,3-benzoxazole-2-thione

C8H7NOS — CID 963501

IUPAC6-methyl-3H-1,3-benzoxazole-2-thione
SMILESCc1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C8H7NOS/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H,9,11)
InChIKeyNUMDWMDMUXZMHA-UHFFFAOYSA-N
MW165.22 g/mol
LogP2.80
Rot. Bonds

About 6-methyl-3H-1,3-benzoxazole-2-thione

6-methyl-3H-1,3-benzoxazole-2-thione (PubChem CID 963501) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 6-methyl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6-methyl-3H-1,3-benzoxazole-2-thione
PubChem CID963501
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name6-methyl-3H-1,3-benzoxazole-2-thione
SMILESCc1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C8H7NOS/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H,9,11)
InChIKeyNUMDWMDMUXZMHA-UHFFFAOYSA-N
XLogP2.80
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 6-methyl-3H-1,3-benzoxazole-2-thione (CID 963501) is 6-methyl-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6-methyl-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 6-methyl-3H-1,3-benzoxazole-2-thione is Cc1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of 6-methyl-3H-1,3-benzoxazole-2-thione?
The InChIKey is NUMDWMDMUXZMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H,9,11).
What are the key properties of 6-methyl-3H-1,3-benzoxazole-2-thione?
6-methyl-3H-1,3-benzoxazole-2-thione has a molecular weight of 165.22 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 963501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).