3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine

C11H10N2OS2 — CID 106924402

IUPAC3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(CSc2ncco2)s1
InChIInChI=1S/C11H10N2OS2/c12-5-1-2-9-3-4-10(16-9)8-15-11-13-6-7-14-11/h3-4,6-7H,5,8,12H2
InChIKeyHPPOLCNPVDMLJF-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.34
Rot. Bonds3

About 3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine

3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine (PubChem CID 106924402) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine
PubChem CID106924402
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC Name3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(CSc2ncco2)s1
InChIInChI=1S/C11H10N2OS2/c12-5-1-2-9-3-4-10(16-9)8-15-11-13-6-7-14-11/h3-4,6-7H,5,8,12H2
InChIKeyHPPOLCNPVDMLJF-UHFFFAOYSA-N
XLogP2.34
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine (CID 106924402) is 3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine is NCC#Cc1ccc(CSc2ncco2)s1.
What is the InChIKey of 3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine?
The InChIKey is HPPOLCNPVDMLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS2/c12-5-1-2-9-3-4-10(16-9)8-15-11-13-6-7-14-11/h3-4,6-7H,5,8,12H2.
What are the key properties of 3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine?
3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine has a molecular weight of 250.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 106924402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).