3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid

C9H8O3S — CID 78183914

IUPAC3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
SMILESO=C(S)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H8O3S/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
InChIKeyJSCZZPSBARUZDO-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.57
Rot. Bonds2

About 3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid

3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid (PubChem CID 78183914) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
PubChem CID78183914
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
SMILESO=C(S)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H8O3S/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
InChIKeyJSCZZPSBARUZDO-UHFFFAOYSA-N
XLogP1.57
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one
CID 141488268
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
(2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66860062
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66859437

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid (CID 78183914) is 3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid is O=C(S)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid?
The InChIKey is JSCZZPSBARUZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13).
What are the key properties of 3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid?
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid has a molecular weight of 196.23 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid is sourced from PubChem (CID 78183914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).