2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid

C9H8O4S2 — CID 150654295

IUPAC2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)c(S)cc(S)c1C(=O)O
InChIInChI=1S/C9H8O4S2/c1-3-6(8(10)11)4(14)2-5(15)7(3)9(12)13/h2,14-15H,1H3,(H,10,11)(H,12,13)
InChIKeyJCNMJXYWXQYVHG-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.97
Rot. Bonds2

About 2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid

2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid (PubChem CID 150654295) has the molecular formula C9H8O4S2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid
PubChem CID150654295
Molecular FormulaC9H8O4S2
Molecular Weight244.29 g/mol
Exact Mass243.99
IUPAC Name2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)c(S)cc(S)c1C(=O)O
InChIInChI=1S/C9H8O4S2/c1-3-6(8(10)11)4(14)2-5(15)7(3)9(12)13/h2,14-15H,1H3,(H,10,11)(H,12,13)
InChIKeyJCNMJXYWXQYVHG-UHFFFAOYSA-N
XLogP1.97
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid (CID 150654295) is 2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)c(S)cc(S)c1C(=O)O.
What is the InChIKey of 2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid?
The InChIKey is JCNMJXYWXQYVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S2/c1-3-6(8(10)11)4(14)2-5(15)7(3)9(12)13/h2,14-15H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid?
2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-bis(sulfanyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150654295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).