5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid

C12H16O5S — CID 171874689

IUPAC5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CCS)cc1C(=O)O
InChIInChI=1S/C12H16O5S/c1-17-10-3-2-7(6-8(10)12(15)16)11(14)9(13)4-5-18/h2-3,6,9,11,13-14,18H,4-5H2,1H3,(H,15,16)
InChIKeyUSOMZDCKVDTPPS-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.11
Rot. Bonds6

About 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid

5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid (PubChem CID 171874689) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
PubChem CID171874689
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CCS)cc1C(=O)O
InChIInChI=1S/C12H16O5S/c1-17-10-3-2-7(6-8(10)12(15)16)11(14)9(13)4-5-18/h2-3,6,9,11,13-14,18H,4-5H2,1H3,(H,15,16)
InChIKeyUSOMZDCKVDTPPS-UHFFFAOYSA-N
XLogP1.11
TPSA86.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid
CID 171899771
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid
CID 171874465
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
CID 171874646
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
CID 171874653
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid (CID 171874689) is 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid is COc1ccc(C(O)C(O)CCS)cc1C(=O)O.
What is the InChIKey of 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid?
The InChIKey is USOMZDCKVDTPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-17-10-3-2-7(6-8(10)12(15)16)11(14)9(13)4-5-18/h2-3,6,9,11,13-14,18H,4-5H2,1H3,(H,15,16).
What are the key properties of 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid?
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid is sourced from PubChem (CID 171874689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).