5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid

C11H12O6S — CID 170820725

IUPAC5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(C(O)C(O)CS)c1
InChIInChI=1S/C11H12O6S/c12-8(4-18)9(13)5-1-6(10(14)15)3-7(2-5)11(16)17/h1-3,8-9,12-13,18H,4H2,(H,14,15)(H,16,17)
InChIKeyKTOXERDPVXZJOG-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.41
Rot. Bonds5

About 5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid

5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid (PubChem CID 170820725) has the molecular formula C11H12O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
PubChem CID170820725
Molecular FormulaC11H12O6S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(C(O)C(O)CS)c1
InChIInChI=1S/C11H12O6S/c12-8(4-18)9(13)5-1-6(10(14)15)3-7(2-5)11(16)17/h1-3,8-9,12-13,18H,4H2,(H,14,15)(H,16,17)
InChIKeyKTOXERDPVXZJOG-UHFFFAOYSA-N
XLogP0.41
TPSA115.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818309
1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170821080
3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzoic acid
CID 170828294
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone
CID 170819990
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171899448
3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid
CID 171862643
6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid
CID 170820309
methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170820164
3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
CID 171863033
3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171898518

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid (CID 170820725) is 5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(C(O)C(O)CS)c1.
What is the InChIKey of 5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid?
The InChIKey is KTOXERDPVXZJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6S/c12-8(4-18)9(13)5-1-6(10(14)15)3-7(2-5)11(16)17/h1-3,8-9,12-13,18H,4H2,(H,14,15)(H,16,17).
What are the key properties of 5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid?
5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid has a molecular weight of 272.28 g/mol, XLogP of 0.41, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 170820725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).