3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one

C10H13NO2S — CID 67878599

IUPAC3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one
SMILESCCNC(=CC(=O)c1ccco1)SC
InChIInChI=1S/C10H13NO2S/c1-3-11-10(14-2)7-8(12)9-5-4-6-13-9/h4-7,11H,3H2,1-2H3
InChIKeyOFQQMFUTMNSSNR-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.28
Rot. Bonds5

About 3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one

3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one (PubChem CID 67878599) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one
PubChem CID67878599
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one
SMILESCCNC(=CC(=O)c1ccco1)SC
InChIInChI=1S/C10H13NO2S/c1-3-11-10(14-2)7-8(12)9-5-4-6-13-9/h4-7,11H,3H2,1-2H3
InChIKeyOFQQMFUTMNSSNR-UHFFFAOYSA-N
XLogP2.28
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of 3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one (CID 67878599) is 3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for 3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for 3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one is CCNC(=CC(=O)c1ccco1)SC.
What is the InChIKey of 3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is OFQQMFUTMNSSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-3-11-10(14-2)7-8(12)9-5-4-6-13-9/h4-7,11H,3H2,1-2H3.
What are the key properties of 3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one?
3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 211.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-1-(furan-2-yl)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 67878599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).