3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol

C16H10S4 — CID 101439784

IUPAC3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol
SMILESSc1sc2ccccc2c1-c1c(S)sc2ccccc12
InChIInChI=1S/C16H10S4/c17-15-13(9-5-1-3-7-11(9)19-15)14-10-6-2-4-8-12(10)20-16(14)18/h1-8,17-18H
InChIKeyFPSYVDSLSZKQBI-UHFFFAOYSA-N
MW330.52 g/mol
LogP6.36
Rot. Bonds1

About 3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol

3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol (PubChem CID 101439784) has the molecular formula C16H10S4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol
PubChem CID101439784
Molecular FormulaC16H10S4
Molecular Weight330.52 g/mol
Exact Mass329.97
IUPAC Name3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol
SMILESSc1sc2ccccc2c1-c1c(S)sc2ccccc12
InChIInChI=1S/C16H10S4/c17-15-13(9-5-1-3-7-11(9)19-15)14-10-6-2-4-8-12(10)20-16(14)18/h1-8,17-18H
InChIKeyFPSYVDSLSZKQBI-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol?
The IUPAC name of 3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol (CID 101439784) is 3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol.
What is the SMILES notation for 3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol?
The canonical SMILES for 3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol is Sc1sc2ccccc2c1-c1c(S)sc2ccccc12.
What is the InChIKey of 3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol?
The InChIKey is FPSYVDSLSZKQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10S4/c17-15-13(9-5-1-3-7-11(9)19-15)14-10-6-2-4-8-12(10)20-16(14)18/h1-8,17-18H.
What are the key properties of 3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol?
3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol has a molecular weight of 330.52 g/mol, XLogP of 6.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanyl-1-benzothiophen-3-yl)-1-benzothiophene-2-thiol is sourced from PubChem (CID 101439784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).