3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene

C16H16OS2 — CID 79403476

IUPAC3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESCSc1ccc(OCC2CSc3ccccc32)cc1
InChIInChI=1S/C16H16OS2/c1-18-14-8-6-13(7-9-14)17-10-12-11-19-16-5-3-2-4-15(12)16/h2-9,12H,10-11H2,1H3
InChIKeyCJJGVAYHSLDCKS-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.68
Rot. Bonds4

About 3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene

3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79403476) has the molecular formula C16H16OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79403476
Molecular FormulaC16H16OS2
Molecular Weight288.44 g/mol
Exact Mass288.06
IUPAC Name3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESCSc1ccc(OCC2CSc3ccccc32)cc1
InChIInChI=1S/C16H16OS2/c1-18-14-8-6-13(7-9-14)17-10-12-11-19-16-5-3-2-4-15(12)16/h2-9,12H,10-11H2,1H3
InChIKeyCJJGVAYHSLDCKS-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene (CID 79403476) is 3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene is CSc1ccc(OCC2CSc3ccccc32)cc1.
What is the InChIKey of 3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is CJJGVAYHSLDCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS2/c1-18-14-8-6-13(7-9-14)17-10-12-11-19-16-5-3-2-4-15(12)16/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 288.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79403476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).