4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene

C14H14O2S3 — CID 67634612

IUPAC4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene
SMILESCc1csc(C=Cc2ccc(SS(C)(=O)=O)cc2)c1
InChIInChI=1S/C14H14O2S3/c1-11-9-14(17-10-11)8-5-12-3-6-13(7-4-12)18-19(2,15)16/h3-10H,1-2H3
InChIKeyCVQRYZBIMWBGQK-UHFFFAOYSA-N
MW310.47 g/mol
LogP4.28
Rot. Bonds4

About 4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene

4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene (PubChem CID 67634612) has the molecular formula C14H14O2S3 and a molecular weight of 310.47 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene.

Molecular Properties

Compound Name4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene
PubChem CID67634612
Molecular FormulaC14H14O2S3
Molecular Weight310.47 g/mol
Exact Mass310.02
IUPAC Name4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene
SMILESCc1csc(C=Cc2ccc(SS(C)(=O)=O)cc2)c1
InChIInChI=1S/C14H14O2S3/c1-11-9-14(17-10-11)8-5-12-3-6-13(7-4-12)18-19(2,15)16/h3-10H,1-2H3
InChIKeyCVQRYZBIMWBGQK-UHFFFAOYSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene?
The IUPAC name of 4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene (CID 67634612) is 4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene.
What is the SMILES notation for 4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene?
The canonical SMILES for 4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene is Cc1csc(C=Cc2ccc(SS(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene?
The InChIKey is CVQRYZBIMWBGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S3/c1-11-9-14(17-10-11)8-5-12-3-6-13(7-4-12)18-19(2,15)16/h3-10H,1-2H3.
What are the key properties of 4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene?
4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene has a molecular weight of 310.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-methylsulfonylsulfanylphenyl)ethenyl]thiophene is sourced from PubChem (CID 67634612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).