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

C14H12N2OS — CID 43299327

IUPAC4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2nc3ccccc3o2)cc1
InChIInChI=1S/C14H12N2OS/c15-10-5-7-11(8-6-10)18-9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2
InChIKeyJZZJDNAVNVZKRE-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.70
Rot. Bonds3

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

4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline (PubChem CID 43299327) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
PubChem CID43299327
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2nc3ccccc3o2)cc1
InChIInChI=1S/C14H12N2OS/c15-10-5-7-11(8-6-10)18-9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2
InChIKeyJZZJDNAVNVZKRE-UHFFFAOYSA-N
XLogP3.70
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.70
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

2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid
CID 64929354
4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline
CID 82841096
4-(1,3-benzoxazol-2-ylmethoxy)aniline
CID 54908622
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
CID 54160486
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
CID 43251027
2-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1,3-benzoxazole
CID 31903957
2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
CID 9484079
1-(1,3-benzoxazol-2-ylmethylsulfanyl)propan-2-amine
CID 66217967
2-ethyl-1,3-benzoxazole
CID 23239
3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline
CID 80502507
6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
CID 11471691

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline?
The IUPAC name of 4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline (CID 43299327) is 4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline is Nc1ccc(SCc2nc3ccccc3o2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline?
The InChIKey is JZZJDNAVNVZKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c15-10-5-7-11(8-6-10)18-9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2.
What are the key properties of 4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline?
4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline has a molecular weight of 256.33 g/mol, XLogP of 3.70, 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)aniline is sourced from PubChem (CID 43299327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).