4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline

C16H16N2O2S — CID 43174518

IUPAC4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
SMILESNc1ccc(OCCCSc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H16N2O2S/c17-12-6-8-13(9-7-12)19-10-3-11-21-16-18-14-4-1-2-5-15(14)20-16/h1-2,4-9H,3,10-11,17H2
InChIKeyZPZRNWVSAFNNPD-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.97
Rot. Bonds6

About 4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline

4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline (PubChem CID 43174518) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
PubChem CID43174518
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
SMILESNc1ccc(OCCCSc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H16N2O2S/c17-12-6-8-13(9-7-12)19-10-3-11-21-16-18-14-4-1-2-5-15(14)20-16/h1-2,4-9H,3,10-11,17H2
InChIKeyZPZRNWVSAFNNPD-UHFFFAOYSA-N
XLogP3.97
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 170694508
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
4-(1,3-benzoxazol-2-ylmethoxy)aniline
CID 54908622
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835978
4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10206781
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline
CID 43260334

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline?
The IUPAC name of 4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline (CID 43174518) is 4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline?
The canonical SMILES for 4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline is Nc1ccc(OCCCSc2nc3ccccc3o2)cc1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline?
The InChIKey is ZPZRNWVSAFNNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c17-12-6-8-13(9-7-12)19-10-3-11-21-16-18-14-4-1-2-5-15(14)20-16/h1-2,4-9H,3,10-11,17H2.
What are the key properties of 4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline?
4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline has a molecular weight of 300.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline is sourced from PubChem (CID 43174518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).