2,4-bis(methylsulfonyl)benzenethiol

C8H10O4S3 — CID 18512491

IUPAC2,4-bis(methylsulfonyl)benzenethiol
SMILESCS(=O)(=O)c1ccc(S)c(S(C)(=O)=O)c1
InChIInChI=1S/C8H10O4S3/c1-14(9,10)6-3-4-7(13)8(5-6)15(2,11)12/h3-5,13H,1-2H3
InChIKeyKUKWJVXVQVOEDO-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.78
Rot. Bonds2

About 2,4-bis(methylsulfonyl)benzenethiol

2,4-bis(methylsulfonyl)benzenethiol (PubChem CID 18512491) has the molecular formula C8H10O4S3 and a molecular weight of 266.37 g/mol. Its IUPAC name is 2,4-bis(methylsulfonyl)benzenethiol.

Molecular Properties

Compound Name2,4-bis(methylsulfonyl)benzenethiol
PubChem CID18512491
Molecular FormulaC8H10O4S3
Molecular Weight266.37 g/mol
Exact Mass265.97
IUPAC Name2,4-bis(methylsulfonyl)benzenethiol
SMILESCS(=O)(=O)c1ccc(S)c(S(C)(=O)=O)c1
InChIInChI=1S/C8H10O4S3/c1-14(9,10)6-3-4-7(13)8(5-6)15(2,11)12/h3-5,13H,1-2H3
InChIKeyKUKWJVXVQVOEDO-UHFFFAOYSA-N
XLogP0.78
TPSA68.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,4-bis(methylsulfonyl)benzenethiol?
The IUPAC name of 2,4-bis(methylsulfonyl)benzenethiol (CID 18512491) is 2,4-bis(methylsulfonyl)benzenethiol.
What is the SMILES notation for 2,4-bis(methylsulfonyl)benzenethiol?
The canonical SMILES for 2,4-bis(methylsulfonyl)benzenethiol is CS(=O)(=O)c1ccc(S)c(S(C)(=O)=O)c1.
What is the InChIKey of 2,4-bis(methylsulfonyl)benzenethiol?
The InChIKey is KUKWJVXVQVOEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S3/c1-14(9,10)6-3-4-7(13)8(5-6)15(2,11)12/h3-5,13H,1-2H3.
What are the key properties of 2,4-bis(methylsulfonyl)benzenethiol?
2,4-bis(methylsulfonyl)benzenethiol has a molecular weight of 266.37 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfonyl)benzenethiol is sourced from PubChem (CID 18512491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).