naphtho[2,3-e][1]benzothiole

C16H10S — CID 9187

IUPACnaphtho[2,3-e][1]benzothiole
SMILESc1ccc2cc3c(ccc4sccc43)cc2c1
InChIInChI=1S/C16H10S/c1-2-4-12-10-15-13(9-11(12)3-1)5-6-16-14(15)7-8-17-16/h1-10H
InChIKeyPAYSBLPSJQBEJR-UHFFFAOYSA-N
MW234.32 g/mol
LogP5.21
Rot. Bonds

About naphtho[2,3-e][1]benzothiole

naphtho[2,3-e][1]benzothiole (PubChem CID 9187) has the molecular formula C16H10S and a molecular weight of 234.32 g/mol. Its IUPAC name is naphtho[2,3-e][1]benzothiole.

Molecular Properties

Compound Namenaphtho[2,3-e][1]benzothiole
PubChem CID9187
Molecular FormulaC16H10S
Molecular Weight234.32 g/mol
Exact Mass234.05
IUPAC Namenaphtho[2,3-e][1]benzothiole
SMILESc1ccc2cc3c(ccc4sccc43)cc2c1
InChIInChI=1S/C16H10S/c1-2-4-12-10-15-13(9-11(12)3-1)5-6-16-14(15)7-8-17-16/h1-10H
InChIKeyPAYSBLPSJQBEJR-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.32
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphtho[2,3-e][1]benzothiole?
The IUPAC name of naphtho[2,3-e][1]benzothiole (CID 9187) is naphtho[2,3-e][1]benzothiole.
What is the SMILES notation for naphtho[2,3-e][1]benzothiole?
The canonical SMILES for naphtho[2,3-e][1]benzothiole is c1ccc2cc3c(ccc4sccc43)cc2c1.
What is the InChIKey of naphtho[2,3-e][1]benzothiole?
The InChIKey is PAYSBLPSJQBEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10S/c1-2-4-12-10-15-13(9-11(12)3-1)5-6-16-14(15)7-8-17-16/h1-10H.
What are the key properties of naphtho[2,3-e][1]benzothiole?
naphtho[2,3-e][1]benzothiole has a molecular weight of 234.32 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for naphtho[2,3-e][1]benzothiole is sourced from PubChem (CID 9187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).