N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine

C9H16N2OS — CID 106925756

IUPACN-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine
SMILESCCCCNCCSc1ncco1
InChIInChI=1S/C9H16N2OS/c1-2-3-4-10-6-8-13-9-11-5-7-12-9/h5,7,10H,2-4,6,8H2,1H3
InChIKeyJFRFQLMZJWLHHY-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.16
Rot. Bonds7

About N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine

N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine (PubChem CID 106925756) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine
PubChem CID106925756
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC NameN-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine
SMILESCCCCNCCSc1ncco1
InChIInChI=1S/C9H16N2OS/c1-2-3-4-10-6-8-13-9-11-5-7-12-9/h5,7,10H,2-4,6,8H2,1H3
InChIKeyJFRFQLMZJWLHHY-UHFFFAOYSA-N
XLogP2.16
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine (CID 106925756) is N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine is CCCCNCCSc1ncco1.
What is the InChIKey of N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine?
The InChIKey is JFRFQLMZJWLHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-2-3-4-10-6-8-13-9-11-5-7-12-9/h5,7,10H,2-4,6,8H2,1H3.
What are the key properties of N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine?
N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine has a molecular weight of 200.31 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 106925756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).