2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene

C13H14O3S3 — CID 56791855

IUPAC2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene
SMILESCOc1cc(CSc2cccs2)ccc1S(C)(=O)=O
InChIInChI=1S/C13H14O3S3/c1-16-11-8-10(5-6-12(11)19(2,14)15)9-18-13-4-3-7-17-13/h3-8H,9H2,1-2H3
InChIKeyIIVOTUQJDZVODV-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.45
Rot. Bonds5

About 2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene

2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene (PubChem CID 56791855) has the molecular formula C13H14O3S3 and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene.

Molecular Properties

Compound Name2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene
PubChem CID56791855
Molecular FormulaC13H14O3S3
Molecular Weight314.45 g/mol
Exact Mass314.01
IUPAC Name2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene
SMILESCOc1cc(CSc2cccs2)ccc1S(C)(=O)=O
InChIInChI=1S/C13H14O3S3/c1-16-11-8-10(5-6-12(11)19(2,14)15)9-18-13-4-3-7-17-13/h3-8H,9H2,1-2H3
InChIKeyIIVOTUQJDZVODV-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene?
The IUPAC name of 2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene (CID 56791855) is 2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene.
What is the SMILES notation for 2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene?
The canonical SMILES for 2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene is COc1cc(CSc2cccs2)ccc1S(C)(=O)=O.
What is the InChIKey of 2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene?
The InChIKey is IIVOTUQJDZVODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S3/c1-16-11-8-10(5-6-12(11)19(2,14)15)9-18-13-4-3-7-17-13/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene?
2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene has a molecular weight of 314.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-methylsulfonylphenyl)methylsulfanyl]thiophene is sourced from PubChem (CID 56791855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).