(E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one

C12H14O4S — CID 10777326

IUPAC(E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one
SMILESCOc1cc(S/C(C(C)=O)=C(\C)O)ccc1O
InChIInChI=1S/C12H14O4S/c1-7(13)12(8(2)14)17-9-4-5-10(15)11(6-9)16-3/h4-6,13,15H,1-3H3/b12-7+
InChIKeyWGICDUMCYBCJDY-KPKJPENVSA-N
MW254.31 g/mol
LogP2.87
Rot. Bonds4

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

(E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one (PubChem CID 10777326) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is (E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one
PubChem CID10777326
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name(E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one
SMILESCOc1cc(S/C(C(C)=O)=C(\C)O)ccc1O
InChIInChI=1S/C12H14O4S/c1-7(13)12(8(2)14)17-9-4-5-10(15)11(6-9)16-3/h4-6,13,15H,1-3H3/b12-7+
InChIKeyWGICDUMCYBCJDY-KPKJPENVSA-N
XLogP2.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 70568459
2-methoxy-4-methylsulfanylphenol
CID 11423824
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate
CID 54504553
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one?
The IUPAC name of (E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one (CID 10777326) is (E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one.
What is the SMILES notation for (E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one?
The canonical SMILES for (E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one is COc1cc(S/C(C(C)=O)=C(\C)O)ccc1O.
What is the InChIKey of (E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one?
The InChIKey is WGICDUMCYBCJDY-KPKJPENVSA-N. The full InChI is InChI=1S/C12H14O4S/c1-7(13)12(8(2)14)17-9-4-5-10(15)11(6-9)16-3/h4-6,13,15H,1-3H3/b12-7+.
What are the key properties of (E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one?
(E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one has a molecular weight of 254.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)sulfanylpent-3-en-2-one is sourced from PubChem (CID 10777326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).