2-ethyl-4-methyl-1,3-benzoxazole-6-thiol

C10H11NOS — CID 142292435

IUPAC2-ethyl-4-methyl-1,3-benzoxazole-6-thiol
SMILESCCc1nc2c(C)cc(S)cc2o1
InChIInChI=1S/C10H11NOS/c1-3-9-11-10-6(2)4-7(13)5-8(10)12-9/h4-5,13H,3H2,1-2H3
InChIKeyKDBYWTKHFXIEGA-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.99
Rot. Bonds1

About 2-ethyl-4-methyl-1,3-benzoxazole-6-thiol

2-ethyl-4-methyl-1,3-benzoxazole-6-thiol (PubChem CID 142292435) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-ethyl-4-methyl-1,3-benzoxazole-6-thiol.

Molecular Properties

Compound Name2-ethyl-4-methyl-1,3-benzoxazole-6-thiol
PubChem CID142292435
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name2-ethyl-4-methyl-1,3-benzoxazole-6-thiol
SMILESCCc1nc2c(C)cc(S)cc2o1
InChIInChI=1S/C10H11NOS/c1-3-9-11-10-6(2)4-7(13)5-8(10)12-9/h4-5,13H,3H2,1-2H3
InChIKeyKDBYWTKHFXIEGA-UHFFFAOYSA-N
XLogP2.99
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-benzoxazole-5-thiol
CID 131010364
(4,6-dimethyl-1,3-benzoxazol-2-yl)methanamine
CID 82229697
2-ethyl-4-fluoro-1,3-benzoxazol-6-amine
CID 178076607
4,6-dichloro-2-ethyl-1,3-benzoxazol-5-amine
CID 82231354
2-ethyl-5,7-dimethyl-1,3-benzoxazole
CID 82229674
2-ethyl-1,3-benzoxazole
CID 23239
2-ethyl-1,3-benzoxazole-4-carbonitrile
CID 130769344
4-butyl-2-ethyl-1,3-benzoxazole
CID 174743684
2-ethylbenzo[e][1,3]benzoxazol-5-ol;2-ethyl-5-phenylmethoxybenzo[e][1,3]benzoxazole
CID 160810954
2-ethyl-5-fluoro-1,3-benzoxazol-6-amine
CID 70639293
2-ethyl-N-methyl-1,3-benzoxazol-5-amine
CID 63090196
2-ethyl-5-methylsulfanyl-1,3-benzoxazole
CID 131029020

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-1,3-benzoxazole-6-thiol?
The IUPAC name of 2-ethyl-4-methyl-1,3-benzoxazole-6-thiol (CID 142292435) is 2-ethyl-4-methyl-1,3-benzoxazole-6-thiol.
What is the SMILES notation for 2-ethyl-4-methyl-1,3-benzoxazole-6-thiol?
The canonical SMILES for 2-ethyl-4-methyl-1,3-benzoxazole-6-thiol is CCc1nc2c(C)cc(S)cc2o1.
What is the InChIKey of 2-ethyl-4-methyl-1,3-benzoxazole-6-thiol?
The InChIKey is KDBYWTKHFXIEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-3-9-11-10-6(2)4-7(13)5-8(10)12-9/h4-5,13H,3H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-1,3-benzoxazole-6-thiol?
2-ethyl-4-methyl-1,3-benzoxazole-6-thiol has a molecular weight of 193.27 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-1,3-benzoxazole-6-thiol is sourced from PubChem (CID 142292435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).