2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid

C11H14O4S — CID 163273899

IUPAC2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid
SMILESO=C(O)CSCCCc1ccc(O)c(O)c1
InChIInChI=1S/C11H14O4S/c12-9-4-3-8(6-10(9)13)2-1-5-16-7-11(14)15/h3-4,6,12-13H,1-2,5,7H2,(H,14,15)
InChIKeyDGCGBUBHWWNZFI-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.85
Rot. Bonds6

About 2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid

2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid (PubChem CID 163273899) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid
PubChem CID163273899
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid
SMILESO=C(O)CSCCCc1ccc(O)c(O)c1
InChIInChI=1S/C11H14O4S/c12-9-4-3-8(6-10(9)13)2-1-5-16-7-11(14)15/h3-4,6,12-13H,1-2,5,7H2,(H,14,15)
InChIKeyDGCGBUBHWWNZFI-UHFFFAOYSA-N
XLogP1.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid
CID 176803074
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid
CID 159921575
2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid
CID 28813923
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
2-[3-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]propylsulfanyl]acetic acid
CID 102404170
(3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid
CID 87632824
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate
CID 175435371
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid?
The IUPAC name of 2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid (CID 163273899) is 2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid is O=C(O)CSCCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid?
The InChIKey is DGCGBUBHWWNZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c12-9-4-3-8(6-10(9)13)2-1-5-16-7-11(14)15/h3-4,6,12-13H,1-2,5,7H2,(H,14,15).
What are the key properties of 2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid?
2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid has a molecular weight of 242.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid is sourced from PubChem (CID 163273899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).