(E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C14H12O2S — CID 11842503

IUPAC(E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C14H12O2S/c1-17-13-7-4-11(5-8-13)14(15)9-6-12-3-2-10-16-12/h2-10H,1H3/b9-6+
InChIKeySMUJMXAEMNIVGX-RMKNXTFCSA-N
MW244.31 g/mol
LogP3.90
Rot. Bonds4

About (E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 11842503) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID11842503
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Name(E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C14H12O2S/c1-17-13-7-4-11(5-8-13)14(15)9-6-12-3-2-10-16-12/h2-10H,1H3/b9-6+
InChIKeySMUJMXAEMNIVGX-RMKNXTFCSA-N
XLogP3.90
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-fluorophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 11550283
1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 2859153
1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 5219870
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
(E)-3-(furan-2-yl)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one
CID 5376055
(E)-3-(2-chlorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842511
1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 75093801
(2E,4E)-5-(furan-2-yl)-1-(4-propan-2-ylphenyl)penta-2,4-dien-1-one
CID 19557375
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
CID 59090942
CID 59090942
(E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 44520468
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 11842503) is (E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)/C=C/c2ccco2)cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is SMUJMXAEMNIVGX-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H12O2S/c1-17-13-7-4-11(5-8-13)14(15)9-6-12-3-2-10-16-12/h2-10H,1H3/b9-6+.
What are the key properties of (E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 244.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 11842503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).