1-bromo-4-chloronaphtho[2,3-b][1]benzothiole

C16H8BrClS — CID 166856898

IUPAC1-bromo-4-chloronaphtho[2,3-b][1]benzothiole
SMILESClc1ccc(Br)c2c1sc1cc3ccccc3cc12
InChIInChI=1S/C16H8BrClS/c17-12-5-6-13(18)16-15(12)11-7-9-3-1-2-4-10(9)8-14(11)19-16/h1-8H
InChIKeySITJDPHSOOTLPH-UHFFFAOYSA-N
MW347.66 g/mol
LogP6.62
Rot. Bonds

About 1-bromo-4-chloronaphtho[2,3-b][1]benzothiole

1-bromo-4-chloronaphtho[2,3-b][1]benzothiole (PubChem CID 166856898) has the molecular formula C16H8BrClS and a molecular weight of 347.66 g/mol. Its IUPAC name is 1-bromo-4-chloronaphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name1-bromo-4-chloronaphtho[2,3-b][1]benzothiole
PubChem CID166856898
Molecular FormulaC16H8BrClS
Molecular Weight347.66 g/mol
Exact Mass345.92
IUPAC Name1-bromo-4-chloronaphtho[2,3-b][1]benzothiole
SMILESClc1ccc(Br)c2c1sc1cc3ccccc3cc12
InChIInChI=1S/C16H8BrClS/c17-12-5-6-13(18)16-15(12)11-7-9-3-1-2-4-10(9)8-14(11)19-16/h1-8H
InChIKeySITJDPHSOOTLPH-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.66
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloronaphtho[2,3-b][1]benzothiole?
The IUPAC name of 1-bromo-4-chloronaphtho[2,3-b][1]benzothiole (CID 166856898) is 1-bromo-4-chloronaphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 1-bromo-4-chloronaphtho[2,3-b][1]benzothiole?
The canonical SMILES for 1-bromo-4-chloronaphtho[2,3-b][1]benzothiole is Clc1ccc(Br)c2c1sc1cc3ccccc3cc12.
What is the InChIKey of 1-bromo-4-chloronaphtho[2,3-b][1]benzothiole?
The InChIKey is SITJDPHSOOTLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClS/c17-12-5-6-13(18)16-15(12)11-7-9-3-1-2-4-10(9)8-14(11)19-16/h1-8H.
What are the key properties of 1-bromo-4-chloronaphtho[2,3-b][1]benzothiole?
1-bromo-4-chloronaphtho[2,3-b][1]benzothiole has a molecular weight of 347.66 g/mol, XLogP of 6.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloronaphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 166856898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).