3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene

C18H14S3 — CID 2732498

IUPAC3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene
SMILESc1ccc2c(CSCc3csc4ccccc34)csc2c1
InChIInChI=1S/C18H14S3/c1-3-7-17-15(5-1)13(11-20-17)9-19-10-14-12-21-18-8-4-2-6-16(14)18/h1-8,11-12H,9-10H2
InChIKeyOJHLBNSSMVMLKC-UHFFFAOYSA-N
MW326.51 g/mol
LogP6.55
Rot. Bonds4

About 3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene

3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene (PubChem CID 2732498) has the molecular formula C18H14S3 and a molecular weight of 326.51 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene
PubChem CID2732498
Molecular FormulaC18H14S3
Molecular Weight326.51 g/mol
Exact Mass326.03
IUPAC Name3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene
SMILESc1ccc2c(CSCc3csc4ccccc34)csc2c1
InChIInChI=1S/C18H14S3/c1-3-7-17-15(5-1)13(11-20-17)9-19-10-14-12-21-18-8-4-2-6-16(14)18/h1-8,11-12H,9-10H2
InChIKeyOJHLBNSSMVMLKC-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene?
The IUPAC name of 3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene (CID 2732498) is 3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene is c1ccc2c(CSCc3csc4ccccc34)csc2c1.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene?
The InChIKey is OJHLBNSSMVMLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14S3/c1-3-7-17-15(5-1)13(11-20-17)9-19-10-14-12-21-18-8-4-2-6-16(14)18/h1-8,11-12H,9-10H2.
What are the key properties of 3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene?
3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene has a molecular weight of 326.51 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethylsulfanylmethyl)-1-benzothiophene is sourced from PubChem (CID 2732498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).