2-(3-methoxyphenyl)sulfanylpropanedioic acid

C10H10O5S — CID 19596217

IUPAC2-(3-methoxyphenyl)sulfanylpropanedioic acid
SMILESCOc1cccc(SC(C(=O)O)C(=O)O)c1
InChIInChI=1S/C10H10O5S/c1-15-6-3-2-4-7(5-6)16-8(9(11)12)10(13)14/h2-5,8H,1H3,(H,11,12)(H,13,14)
InChIKeyAKDMWZWPQDFSPG-UHFFFAOYSA-N
MW242.25 g/mol
LogP1.33
Rot. Bonds5

About 2-(3-methoxyphenyl)sulfanylpropanedioic acid

2-(3-methoxyphenyl)sulfanylpropanedioic acid (PubChem CID 19596217) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)sulfanylpropanedioic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)sulfanylpropanedioic acid
PubChem CID19596217
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name2-(3-methoxyphenyl)sulfanylpropanedioic acid
SMILESCOc1cccc(SC(C(=O)O)C(=O)O)c1
InChIInChI=1S/C10H10O5S/c1-15-6-3-2-4-7(5-6)16-8(9(11)12)10(13)14/h2-5,8H,1H3,(H,11,12)(H,13,14)
InChIKeyAKDMWZWPQDFSPG-UHFFFAOYSA-N
XLogP1.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)sulfanylethanol
CID 53443542
3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 43538137
(2R)-2-(3-methoxyphenyl)sulfanyl-N-propylpropanamide
CID 94809014
2-(3-methoxyphenyl)sulfanylbutanehydrazide
CID 63582830
N-benzhydryl-2-(3-methoxyphenyl)sulfanylpropanamide
CID 55546559
N-[2-(3-methoxyphenyl)sulfanylpropyl]acetamide
CID 46935149
(2R)-N-cyclopropyl-2-(3-methoxyphenyl)sulfanylpropanamide
CID 35041164
S-(3-methoxyphenyl) N,N-diethylcarbamothioate
CID 10847603
2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid
CID 81217752
3-(3-methoxyphenyl)sulfanylpentanenitrile
CID 43368430
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)sulfanylpropanedioic acid?
The IUPAC name of 2-(3-methoxyphenyl)sulfanylpropanedioic acid (CID 19596217) is 2-(3-methoxyphenyl)sulfanylpropanedioic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)sulfanylpropanedioic acid?
The canonical SMILES for 2-(3-methoxyphenyl)sulfanylpropanedioic acid is COc1cccc(SC(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)sulfanylpropanedioic acid?
The InChIKey is AKDMWZWPQDFSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c1-15-6-3-2-4-7(5-6)16-8(9(11)12)10(13)14/h2-5,8H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(3-methoxyphenyl)sulfanylpropanedioic acid?
2-(3-methoxyphenyl)sulfanylpropanedioic acid has a molecular weight of 242.25 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)sulfanylpropanedioic acid is sourced from PubChem (CID 19596217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).