2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline

C12H13FN2OS — CID 79147535

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline
SMILESCc1nc(CSc2cc(F)ccc2N)oc1C
InChIInChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)6-17-11-5-9(13)3-4-10(11)14/h3-5H,6,14H2,1-2H3
InChIKeyRUSAOJTYQMTLKJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.31
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79147535) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline
PubChem CID79147535
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline
SMILESCc1nc(CSc2cc(F)ccc2N)oc1C
InChIInChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)6-17-11-5-9(13)3-4-10(11)14/h3-5H,6,14H2,1-2H3
InChIKeyRUSAOJTYQMTLKJ-UHFFFAOYSA-N
XLogP3.31
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.31
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 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline (CID 79147535) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline is Cc1nc(CSc2cc(F)ccc2N)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is RUSAOJTYQMTLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)6-17-11-5-9(13)3-4-10(11)14/h3-5H,6,14H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79147535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).