(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one

C17H16O3S — CID 14407222

IUPAC(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one
SMILESCOc1cc(/C=C/C(=O)CSc2ccccc2)ccc1O
InChIInChI=1S/C17H16O3S/c1-20-17-11-13(8-10-16(17)19)7-9-14(18)12-21-15-5-3-2-4-6-15/h2-11,19H,12H2,1H3/b9-7+
InChIKeyBGSKBQXMQAFHRT-VQHVLOKHSA-N
MW300.38 g/mol
LogP3.78
Rot. Bonds6

About (E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one

(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one (PubChem CID 14407222) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one
PubChem CID14407222
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one
SMILESCOc1cc(/C=C/C(=O)CSc2ccccc2)ccc1O
InChIInChI=1S/C17H16O3S/c1-20-17-11-13(8-10-16(17)19)7-9-14(18)12-21-15-5-3-2-4-6-15/h2-11,19H,12H2,1H3/b9-7+
InChIKeyBGSKBQXMQAFHRT-VQHVLOKHSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.78
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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Related Compounds

benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
CID 174827534
CID 174827534
(E)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-phenylhex-5-enoic acid
CID 170458678
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione
CID 68555102
acetyl 2-hydroxybenzoate;1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 173061897

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one?
The IUPAC name of (E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one (CID 14407222) is (E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one?
The canonical SMILES for (E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one is COc1cc(/C=C/C(=O)CSc2ccccc2)ccc1O.
What is the InChIKey of (E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one?
The InChIKey is BGSKBQXMQAFHRT-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H16O3S/c1-20-17-11-13(8-10-16(17)19)7-9-14(18)12-21-15-5-3-2-4-6-15/h2-11,19H,12H2,1H3/b9-7+.
What are the key properties of (E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one?
(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one has a molecular weight of 300.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one is sourced from PubChem (CID 14407222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).