4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline

C12H14N2OS — CID 106924556

IUPAC4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline
SMILESNc1ccc(CCCSc2ncco2)cc1
InChIInChI=1S/C12H14N2OS/c13-11-5-3-10(4-6-11)2-1-9-16-12-14-7-8-15-12/h3-8H,1-2,9,13H2
InChIKeyBSWCQYCTAYATFV-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.98
Rot. Bonds5

About 4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline

4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline (PubChem CID 106924556) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline.

Molecular Properties

Compound Name4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline
PubChem CID106924556
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline
SMILESNc1ccc(CCCSc2ncco2)cc1
InChIInChI=1S/C12H14N2OS/c13-11-5-3-10(4-6-11)2-1-9-16-12-14-7-8-15-12/h3-8H,1-2,9,13H2
InChIKeyBSWCQYCTAYATFV-UHFFFAOYSA-N
XLogP2.98
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3-chloropropylsulfanyl)-1,3-oxazole
CID 106920963
4-(1,3-oxazol-2-ylsulfanyl)butan-1-ol
CID 106923563
2-(5-bromopentylsulfanyl)-1,3-oxazole
CID 106920965
4-(1,3-oxazol-2-ylsulfanyl)butan-2-amine
CID 106927407
5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113384435
[4-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]methanol
CID 106923568
N-(4-amino-2,6-dichlorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide
CID 106921925
3-(1,3-oxazol-2-ylsulfanyl)propanenitrile
CID 106922507
3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921777
4-[3-(2-bromophenyl)sulfanylpropyl]aniline
CID 113384419
[5-(1,3-oxazol-2-ylsulfanylmethyl)furan-2-yl]methanamine
CID 106927256
4-(3-chloropropyl)aniline
CID 11805171

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline?
The IUPAC name of 4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline (CID 106924556) is 4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline.
What is the SMILES notation for 4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline?
The canonical SMILES for 4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline is Nc1ccc(CCCSc2ncco2)cc1.
What is the InChIKey of 4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline?
The InChIKey is BSWCQYCTAYATFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c13-11-5-3-10(4-6-11)2-1-9-16-12-14-7-8-15-12/h3-8H,1-2,9,13H2.
What are the key properties of 4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline?
4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline has a molecular weight of 234.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-oxazol-2-ylsulfanyl)propyl]aniline is sourced from PubChem (CID 106924556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).