2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol

C8H9NOS — CID 88944833

IUPAC2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol
SMILESCc1nc2c(o1)C=C(S)CC2
InChIInChI=1S/C8H9NOS/c1-5-9-7-3-2-6(11)4-8(7)10-5/h4,11H,2-3H2,1H3
InChIKeyUUZMACQCPDXNRT-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.20
Rot. Bonds

About 2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol

2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol (PubChem CID 88944833) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol.

Molecular Properties

Compound Name2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol
PubChem CID88944833
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol
SMILESCc1nc2c(o1)C=C(S)CC2
InChIInChI=1S/C8H9NOS/c1-5-9-7-3-2-6(11)4-8(7)10-5/h4,11H,2-3H2,1H3
InChIKeyUUZMACQCPDXNRT-UHFFFAOYSA-N
XLogP2.20
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol?
The IUPAC name of 2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol (CID 88944833) is 2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol.
What is the SMILES notation for 2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol?
The canonical SMILES for 2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol is Cc1nc2c(o1)C=C(S)CC2.
What is the InChIKey of 2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol?
The InChIKey is UUZMACQCPDXNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-5-9-7-3-2-6(11)4-8(7)10-5/h4,11H,2-3H2,1H3.
What are the key properties of 2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol?
2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol has a molecular weight of 167.23 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-dihydro-1,3-benzoxazole-6-thiol is sourced from PubChem (CID 88944833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).