3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione

C8H9NOS — CID 163439065

IUPAC3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione
SMILESCn1c2c(oc1=S)CCC=C2
InChIInChI=1S/C8H9NOS/c1-9-6-4-2-3-5-7(6)10-8(9)11/h2,4H,3,5H2,1H3
InChIKeyAWYYIEDKRNRPPC-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.31
Rot. Bonds

About 3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione

3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione (PubChem CID 163439065) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione
PubChem CID163439065
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione
SMILESCn1c2c(oc1=S)CCC=C2
InChIInChI=1S/C8H9NOS/c1-9-6-4-2-3-5-7(6)10-8(9)11/h2,4H,3,5H2,1H3
InChIKeyAWYYIEDKRNRPPC-UHFFFAOYSA-N
XLogP2.31
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione?
The IUPAC name of 3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione (CID 163439065) is 3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione is Cn1c2c(oc1=S)CCC=C2.
What is the InChIKey of 3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione?
The InChIKey is AWYYIEDKRNRPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-9-6-4-2-3-5-7(6)10-8(9)11/h2,4H,3,5H2,1H3.
What are the key properties of 3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione?
3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione has a molecular weight of 167.23 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6,7-dihydro-1,3-benzoxazole-2-thione is sourced from PubChem (CID 163439065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).