3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid

C11H14O3S2 — CID 20976466

IUPAC3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CC(C)SS
InChIInChI=1S/C11H14O3S2/c1-7(16-15)5-9-6-8(11(12)13)3-4-10(9)14-2/h3-4,6-7,15H,5H2,1-2H3,(H,12,13)
InChIKeyRFWXPGHXNKJDID-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.90
Rot. Bonds5

About 3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid

3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid (PubChem CID 20976466) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid
PubChem CID20976466
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CC(C)SS
InChIInChI=1S/C11H14O3S2/c1-7(16-15)5-9-6-8(11(12)13)3-4-10(9)14-2/h3-4,6-7,15H,5H2,1-2H3,(H,12,13)
InChIKeyRFWXPGHXNKJDID-UHFFFAOYSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[2-(disulfanyl)propyl]benzoic acid
CID 20976525
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229
3-hydroxy-4-methoxybenzoic acid
CID 12575
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-4-methoxybenzoic acid
CID 62017479
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62019167
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791

Frequently Asked Questions

What is the IUPAC name of 3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid (CID 20976466) is 3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1CC(C)SS.
What is the InChIKey of 3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid?
The InChIKey is RFWXPGHXNKJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-7(16-15)5-9-6-8(11(12)13)3-4-10(9)14-2/h3-4,6-7,15H,5H2,1-2H3,(H,12,13).
What are the key properties of 3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid?
3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid is sourced from PubChem (CID 20976466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).