4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline

C14H18N2OS — CID 43299142

IUPAC4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
SMILESCC(C)(C)c1cnc(CSc2ccc(N)cc2)o1
InChIInChI=1S/C14H18N2OS/c1-14(2,3)12-8-16-13(17-12)9-18-11-6-4-10(15)5-7-11/h4-8H,9,15H2,1-3H3
InChIKeyHZATYTAYGQTYHL-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.85
Rot. Bonds3

About 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline

4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline (PubChem CID 43299142) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
PubChem CID43299142
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
SMILESCC(C)(C)c1cnc(CSc2ccc(N)cc2)o1
InChIInChI=1S/C14H18N2OS/c1-14(2,3)12-8-16-13(17-12)9-18-11-6-4-10(15)5-7-11/h4-8H,9,15H2,1-3H3
InChIKeyHZATYTAYGQTYHL-UHFFFAOYSA-N
XLogP3.85
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline (CID 43299142) is 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline is CC(C)(C)c1cnc(CSc2ccc(N)cc2)o1.
What is the InChIKey of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The InChIKey is HZATYTAYGQTYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-14(2,3)12-8-16-13(17-12)9-18-11-6-4-10(15)5-7-11/h4-8H,9,15H2,1-3H3.
What are the key properties of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline has a molecular weight of 262.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43299142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).