3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol

C14H15NO4S4 — CID 141456176

IUPAC3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol
SMILESCS(=O)(=O)c1cccc(S)c1Nc1c(S)cccc1S(C)(=O)=O
InChIInChI=1S/C14H15NO4S4/c1-22(16,17)11-7-3-5-9(20)13(11)15-14-10(21)6-4-8-12(14)23(2,18)19/h3-8,15,20-21H,1-2H3
InChIKeyRHXISQXHAYYZOZ-UHFFFAOYSA-N
MW389.55 g/mol
LogP2.81
Rot. Bonds4

About 3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol

3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol (PubChem CID 141456176) has the molecular formula C14H15NO4S4 and a molecular weight of 389.55 g/mol. Its IUPAC name is 3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol.

Molecular Properties

Compound Name3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol
PubChem CID141456176
Molecular FormulaC14H15NO4S4
Molecular Weight389.55 g/mol
Exact Mass388.99
IUPAC Name3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol
SMILESCS(=O)(=O)c1cccc(S)c1Nc1c(S)cccc1S(C)(=O)=O
InChIInChI=1S/C14H15NO4S4/c1-22(16,17)11-7-3-5-9(20)13(11)15-14-10(21)6-4-8-12(14)23(2,18)19/h3-8,15,20-21H,1-2H3
InChIKeyRHXISQXHAYYZOZ-UHFFFAOYSA-N
XLogP2.81
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol?
The IUPAC name of 3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol (CID 141456176) is 3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol.
What is the SMILES notation for 3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol?
The canonical SMILES for 3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol is CS(=O)(=O)c1cccc(S)c1Nc1c(S)cccc1S(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol?
The InChIKey is RHXISQXHAYYZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S4/c1-22(16,17)11-7-3-5-9(20)13(11)15-14-10(21)6-4-8-12(14)23(2,18)19/h3-8,15,20-21H,1-2H3.
What are the key properties of 3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol?
3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol has a molecular weight of 389.55 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol is sourced from PubChem (CID 141456176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).