2-(2-phenylethyldisulfanyl)-1,3-benzoxazole

C15H13NOS2 — CID 164898168

IUPAC2-(2-phenylethyldisulfanyl)-1,3-benzoxazole
SMILESc1ccc(CCSSc2nc3ccccc3o2)cc1
InChIInChI=1S/C15H13NOS2/c1-2-6-12(7-3-1)10-11-18-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2
InChIKeyLKKLOSUOFDAGLD-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.81
Rot. Bonds5

About 2-(2-phenylethyldisulfanyl)-1,3-benzoxazole

2-(2-phenylethyldisulfanyl)-1,3-benzoxazole (PubChem CID 164898168) has the molecular formula C15H13NOS2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(2-phenylethyldisulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-phenylethyldisulfanyl)-1,3-benzoxazole
PubChem CID164898168
Molecular FormulaC15H13NOS2
Molecular Weight287.41 g/mol
Exact Mass287.04
IUPAC Name2-(2-phenylethyldisulfanyl)-1,3-benzoxazole
SMILESc1ccc(CCSSc2nc3ccccc3o2)cc1
InChIInChI=1S/C15H13NOS2/c1-2-6-12(7-3-1)10-11-18-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2
InChIKeyLKKLOSUOFDAGLD-UHFFFAOYSA-N
XLogP4.81
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
CID 682803
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
N-[2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethylidene]hydroxylamine
CID 592364
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
2-(1,2,2,2-tetrafluoroethyldisulfanyl)-1,3-benzoxazole
CID 175421252
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyldisulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-phenylethyldisulfanyl)-1,3-benzoxazole (CID 164898168) is 2-(2-phenylethyldisulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-phenylethyldisulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-phenylethyldisulfanyl)-1,3-benzoxazole is c1ccc(CCSSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(2-phenylethyldisulfanyl)-1,3-benzoxazole?
The InChIKey is LKKLOSUOFDAGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS2/c1-2-6-12(7-3-1)10-11-18-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2.
What are the key properties of 2-(2-phenylethyldisulfanyl)-1,3-benzoxazole?
2-(2-phenylethyldisulfanyl)-1,3-benzoxazole has a molecular weight of 287.41 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyldisulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 164898168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).