(Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one

C15H14O2S — CID 10879770

IUPAC(Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccco1)Cc1ccccc1
InChIInChI=1S/C15H14O2S/c1-18-13(10-12-6-3-2-4-7-12)11-14(16)15-8-5-9-17-15/h2-9,11H,10H2,1H3/b13-11-
InChIKeyMDHYQKPOTQZGMM-QBFSEMIESA-N
MW258.34 g/mol
LogP3.95
Rot. Bonds5

About (Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one

(Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one (PubChem CID 10879770) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is (Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one
PubChem CID10879770
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name(Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccco1)Cc1ccccc1
InChIInChI=1S/C15H14O2S/c1-18-13(10-12-6-3-2-4-7-12)11-14(16)15-8-5-9-17-15/h2-9,11H,10H2,1H3/b13-11-
InChIKeyMDHYQKPOTQZGMM-QBFSEMIESA-N
XLogP3.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.95
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

4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 40637844
(E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 68590353
(Z)-1-(furan-2-yl)-1-hydroxy-4-methylpent-1-en-3-one
CID 171991292
(Z)-3-(furan-2-yl)pent-2-enoic acid
CID 62632161
furan-2-carboxylic acid;methanol
CID 70611195
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
3-methyl-4-phenylbut-2-enoic acid
CID 22414
1-(furan-2-yl)ethyl 2-phenylacetate
CID 14353399
N-[(E)-1-(furan-2-yl)ethylideneamino]-2-phenylacetamide
CID 5335640
furan-2-carboxylic acid;methanamine
CID 82372767
(E)-4-methyl-1,5-diphenylpent-3-en-2-one
CID 12877597
zinc furan-2-carboxylic acid
CID 25022579

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one?
The IUPAC name of (Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one (CID 10879770) is (Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one is CS/C(=C\C(=O)c1ccco1)Cc1ccccc1.
What is the InChIKey of (Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one?
The InChIKey is MDHYQKPOTQZGMM-QBFSEMIESA-N. The full InChI is InChI=1S/C15H14O2S/c1-18-13(10-12-6-3-2-4-7-12)11-14(16)15-8-5-9-17-15/h2-9,11H,10H2,1H3/b13-11-.
What are the key properties of (Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one?
(Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one has a molecular weight of 258.34 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(furan-2-yl)-3-methylsulfanyl-4-phenylbut-2-en-1-one is sourced from PubChem (CID 10879770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).