2-bromonaphtho[2,1-e][1]benzothiole

C16H9BrS — CID 141339940

IUPAC2-bromonaphtho[2,1-e][1]benzothiole
SMILESBrc1cc2c(ccc3c4ccccc4ccc23)s1
InChIInChI=1S/C16H9BrS/c17-16-9-14-13-6-5-10-3-1-2-4-11(10)12(13)7-8-15(14)18-16/h1-9H
InChIKeyMPJHLIAFPKVSHE-UHFFFAOYSA-N
MW313.22 g/mol
LogP5.97
Rot. Bonds

About 2-bromonaphtho[2,1-e][1]benzothiole

2-bromonaphtho[2,1-e][1]benzothiole (PubChem CID 141339940) has the molecular formula C16H9BrS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-bromonaphtho[2,1-e][1]benzothiole.

Molecular Properties

Compound Name2-bromonaphtho[2,1-e][1]benzothiole
PubChem CID141339940
Molecular FormulaC16H9BrS
Molecular Weight313.22 g/mol
Exact Mass311.96
IUPAC Name2-bromonaphtho[2,1-e][1]benzothiole
SMILESBrc1cc2c(ccc3c4ccccc4ccc23)s1
InChIInChI=1S/C16H9BrS/c17-16-9-14-13-6-5-10-3-1-2-4-11(10)12(13)7-8-15(14)18-16/h1-9H
InChIKeyMPJHLIAFPKVSHE-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.22
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-methylbenzo[e][1]benzothiole
CID 13101461
6-bromochrysene
CID 3014563
chrysene;iron
CID 157379031
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
ethene;picene
CID 175286520
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole
CID 13128318
2-[7-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)naphthalen-2-yl]-8-(10-phenanthren-9-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 134420416
[2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol
CID 13128308
2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287508

Frequently Asked Questions

What is the IUPAC name of 2-bromonaphtho[2,1-e][1]benzothiole?
The IUPAC name of 2-bromonaphtho[2,1-e][1]benzothiole (CID 141339940) is 2-bromonaphtho[2,1-e][1]benzothiole.
What is the SMILES notation for 2-bromonaphtho[2,1-e][1]benzothiole?
The canonical SMILES for 2-bromonaphtho[2,1-e][1]benzothiole is Brc1cc2c(ccc3c4ccccc4ccc23)s1.
What is the InChIKey of 2-bromonaphtho[2,1-e][1]benzothiole?
The InChIKey is MPJHLIAFPKVSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrS/c17-16-9-14-13-6-5-10-3-1-2-4-11(10)12(13)7-8-15(14)18-16/h1-9H.
What are the key properties of 2-bromonaphtho[2,1-e][1]benzothiole?
2-bromonaphtho[2,1-e][1]benzothiole has a molecular weight of 313.22 g/mol, XLogP of 5.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromonaphtho[2,1-e][1]benzothiole is sourced from PubChem (CID 141339940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).