4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline

C14H11BrN2OS — CID 82841096

IUPAC4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline
SMILESNc1ccc(SCc2nc3ccccc3o2)c(Br)c1
InChIInChI=1S/C14H11BrN2OS/c15-10-7-9(16)5-6-13(10)19-8-14-17-11-3-1-2-4-12(11)18-14/h1-7H,8,16H2
InChIKeyYUKHJRWUWKQRPG-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.46
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline

4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline (PubChem CID 82841096) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline
PubChem CID82841096
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline
SMILESNc1ccc(SCc2nc3ccccc3o2)c(Br)c1
InChIInChI=1S/C14H11BrN2OS/c15-10-7-9(16)5-6-13(10)19-8-14-17-11-3-1-2-4-12(11)18-14/h1-7H,8,16H2
InChIKeyYUKHJRWUWKQRPG-UHFFFAOYSA-N
XLogP4.46
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
CID 43299327
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
CID 43251027
2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347
3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 82840739
2-[(2,4-difluorophenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79971254
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid
CID 115381966
3-bromo-4-(quinolin-4-ylmethylsulfanyl)aniline
CID 82840672
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
CID 54160486
3-bromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 82840862
3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline
CID 80502507
2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine
CID 107980650
1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine
CID 66217967

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline?
The IUPAC name of 4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline (CID 82841096) is 4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline is Nc1ccc(SCc2nc3ccccc3o2)c(Br)c1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline?
The InChIKey is YUKHJRWUWKQRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-10-7-9(16)5-6-13(10)19-8-14-17-11-3-1-2-4-12(11)18-14/h1-7H,8,16H2.
What are the key properties of 4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline?
4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline has a molecular weight of 335.23 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline is sourced from PubChem (CID 82841096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).