3-(3,4-dihydroxyphenyl)propanethioic S-acid

C9H10O3S — CID 145421410

IUPAC3-(3,4-dihydroxyphenyl)propanethioic S-acid
SMILESO=C(S)CCc1ccc(O)c(O)c1
InChIInChI=1S/C9H10O3S/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
InChIKeyQKSRTRKVYCJXNC-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.49
Rot. Bonds3

About 3-(3,4-dihydroxyphenyl)propanethioic S-acid

3-(3,4-dihydroxyphenyl)propanethioic S-acid (PubChem CID 145421410) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)propanethioic S-acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)propanethioic S-acid
PubChem CID145421410
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name3-(3,4-dihydroxyphenyl)propanethioic S-acid
SMILESO=C(S)CCc1ccc(O)c(O)c1
InChIInChI=1S/C9H10O3S/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
InChIKeyQKSRTRKVYCJXNC-UHFFFAOYSA-N
XLogP1.49
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.49
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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917
3-(3,4-dihydroxyphenyl)propanehydrazide
CID 3746537
3-(3,4-dihydroxyphenyl)-N-methylpropanamide
CID 15132211
2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione
CID 21483984
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol
CID 89366813
3-(4-iodophenyl)propanethioic S-acid
CID 18003770
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
3-(3,4-dihydroxyphenyl)-N-prop-1-enylpropanamide
CID 175463692

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)propanethioic S-acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)propanethioic S-acid (CID 145421410) is 3-(3,4-dihydroxyphenyl)propanethioic S-acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)propanethioic S-acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)propanethioic S-acid is O=C(S)CCc1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)propanethioic S-acid?
The InChIKey is QKSRTRKVYCJXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13).
What are the key properties of 3-(3,4-dihydroxyphenyl)propanethioic S-acid?
3-(3,4-dihydroxyphenyl)propanethioic S-acid has a molecular weight of 198.24 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)propanethioic S-acid is sourced from PubChem (CID 145421410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).