2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine

C7H12N2OS — CID 106923813

IUPAC2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine
SMILESCCC(CN)Sc1ncco1
InChIInChI=1S/C7H12N2OS/c1-2-6(5-8)11-7-9-3-4-10-7/h3-4,6H,2,5,8H2,1H3
InChIKeyXTUDHLYIUIELRD-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.50
Rot. Bonds4

About 2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine

2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine (PubChem CID 106923813) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine
PubChem CID106923813
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine
SMILESCCC(CN)Sc1ncco1
InChIInChI=1S/C7H12N2OS/c1-2-6(5-8)11-7-9-3-4-10-7/h3-4,6H,2,5,8H2,1H3
InChIKeyXTUDHLYIUIELRD-UHFFFAOYSA-N
XLogP1.50
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine?
The IUPAC name of 2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine (CID 106923813) is 2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine.
What is the SMILES notation for 2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine?
The canonical SMILES for 2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine is CCC(CN)Sc1ncco1.
What is the InChIKey of 2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine?
The InChIKey is XTUDHLYIUIELRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-2-6(5-8)11-7-9-3-4-10-7/h3-4,6H,2,5,8H2,1H3.
What are the key properties of 2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine?
2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine has a molecular weight of 172.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-oxazol-2-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 106923813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).