3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene

C18H14S5 — CID 11654002

IUPAC3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene
SMILESc1ccc2c(CSSSCc3csc4ccccc34)csc2c1
InChIInChI=1S/C18H14S5/c1-3-7-17-15(5-1)13(9-19-17)11-21-23-22-12-14-10-20-18-8-4-2-6-16(14)18/h1-10H,11-12H2
InChIKeyJVZDVUOVNFFENZ-UHFFFAOYSA-N
MW390.65 g/mol
LogP7.85
Rot. Bonds6

About 3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene

3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene (PubChem CID 11654002) has the molecular formula C18H14S5 and a molecular weight of 390.65 g/mol. Its IUPAC name is 3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene
PubChem CID11654002
Molecular FormulaC18H14S5
Molecular Weight390.65 g/mol
Exact Mass389.97
IUPAC Name3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene
SMILESc1ccc2c(CSSSCc3csc4ccccc34)csc2c1
InChIInChI=1S/C18H14S5/c1-3-7-17-15(5-1)13(9-19-17)11-21-23-22-12-14-10-20-18-8-4-2-6-16(14)18/h1-10H,11-12H2
InChIKeyJVZDVUOVNFFENZ-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene?
The IUPAC name of 3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene (CID 11654002) is 3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene?
The canonical SMILES for 3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene is c1ccc2c(CSSSCc3csc4ccccc34)csc2c1.
What is the InChIKey of 3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene?
The InChIKey is JVZDVUOVNFFENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14S5/c1-3-7-17-15(5-1)13(9-19-17)11-21-23-22-12-14-10-20-18-8-4-2-6-16(14)18/h1-10H,11-12H2.
What are the key properties of 3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene?
3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene has a molecular weight of 390.65 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzothiophen-3-ylmethyltrisulfanyl)methyl]-1-benzothiophene is sourced from PubChem (CID 11654002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).