1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol

C12H13NOS — CID 163427168

IUPAC1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol
SMILESCc1cc(-c2cnco2)ccc1C(C)S
InChIInChI=1S/C12H13NOS/c1-8-5-10(12-6-13-7-14-12)3-4-11(8)9(2)15/h3-7,9,15H,1-2H3
InChIKeyANMUNRAIUXOMEY-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.64
Rot. Bonds2

About 1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol

1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol (PubChem CID 163427168) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol.

Molecular Properties

Compound Name1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol
PubChem CID163427168
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol
SMILESCc1cc(-c2cnco2)ccc1C(C)S
InChIInChI=1S/C12H13NOS/c1-8-5-10(12-6-13-7-14-12)3-4-11(8)9(2)15/h3-7,9,15H,1-2H3
InChIKeyANMUNRAIUXOMEY-UHFFFAOYSA-N
XLogP3.64
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.64
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 1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol?
The IUPAC name of 1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol (CID 163427168) is 1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol.
What is the SMILES notation for 1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol?
The canonical SMILES for 1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol is Cc1cc(-c2cnco2)ccc1C(C)S.
What is the InChIKey of 1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol?
The InChIKey is ANMUNRAIUXOMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-8-5-10(12-6-13-7-14-12)3-4-11(8)9(2)15/h3-7,9,15H,1-2H3.
What are the key properties of 1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol?
1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol has a molecular weight of 219.31 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol is sourced from PubChem (CID 163427168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).