4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one

C11H10O4S — CID 173037337

IUPAC4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one
SMILESCOc1cc(C=CC(=O)C=S=O)ccc1O
InChIInChI=1S/C11H10O4S/c1-15-11-6-8(3-5-10(11)13)2-4-9(12)7-16-14/h2-7,13H,1H3
InChIKeyQKSNHMLZNQSVJQ-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.00
Rot. Bonds4

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

4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one (PubChem CID 173037337) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one
PubChem CID173037337
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one
SMILESCOc1cc(C=CC(=O)C=S=O)ccc1O
InChIInChI=1S/C11H10O4S/c1-15-11-6-8(3-5-10(11)13)2-4-9(12)7-16-14/h2-7,13H,1H3
InChIKeyQKSNHMLZNQSVJQ-UHFFFAOYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one (CID 173037337) is 4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one is COc1cc(C=CC(=O)C=S=O)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one?
The InChIKey is QKSNHMLZNQSVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c1-15-11-6-8(3-5-10(11)13)2-4-9(12)7-16-14/h2-7,13H,1H3.
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one?
4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one has a molecular weight of 238.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one is sourced from PubChem (CID 173037337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).