2-(4-methylphenyl)sulfonyl-1,4-dithiane

C11H14O2S3 — CID 87982861

IUPAC2-(4-methylphenyl)sulfonyl-1,4-dithiane
SMILESCc1ccc(S(=O)(=O)C2CSCCS2)cc1
InChIInChI=1S/C11H14O2S3/c1-9-2-4-10(5-3-9)16(12,13)11-8-14-6-7-15-11/h2-5,11H,6-8H2,1H3
InChIKeyDZGQAEXJOMGPAB-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.57
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-1,4-dithiane

2-(4-methylphenyl)sulfonyl-1,4-dithiane (PubChem CID 87982861) has the molecular formula C11H14O2S3 and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1,4-dithiane.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1,4-dithiane
PubChem CID87982861
Molecular FormulaC11H14O2S3
Molecular Weight274.43 g/mol
Exact Mass274.02
IUPAC Name2-(4-methylphenyl)sulfonyl-1,4-dithiane
SMILESCc1ccc(S(=O)(=O)C2CSCCS2)cc1
InChIInChI=1S/C11H14O2S3/c1-9-2-4-10(5-3-9)16(12,13)11-8-14-6-7-15-11/h2-5,11H,6-8H2,1H3
InChIKeyDZGQAEXJOMGPAB-UHFFFAOYSA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1,4-dithiane?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1,4-dithiane (CID 87982861) is 2-(4-methylphenyl)sulfonyl-1,4-dithiane.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1,4-dithiane?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1,4-dithiane is Cc1ccc(S(=O)(=O)C2CSCCS2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1,4-dithiane?
The InChIKey is DZGQAEXJOMGPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S3/c1-9-2-4-10(5-3-9)16(12,13)11-8-14-6-7-15-11/h2-5,11H,6-8H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1,4-dithiane?
2-(4-methylphenyl)sulfonyl-1,4-dithiane has a molecular weight of 274.43 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1,4-dithiane is sourced from PubChem (CID 87982861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).