6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole

C22H13BrS — CID 118616599

IUPAC6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole
SMILESBrc1ccc(-c2cc3ccccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C22H13BrS/c23-16-11-9-14(10-12-16)19-13-15-5-1-2-6-17(15)21-18-7-3-4-8-20(18)24-22(19)21/h1-13H
InChIKeyRMLMBERFBITSEA-UHFFFAOYSA-N
MW389.32 g/mol
LogP7.64
Rot. Bonds1

About 6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole

6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole (PubChem CID 118616599) has the molecular formula C22H13BrS and a molecular weight of 389.32 g/mol. Its IUPAC name is 6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole
PubChem CID118616599
Molecular FormulaC22H13BrS
Molecular Weight389.32 g/mol
Exact Mass387.99
IUPAC Name6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole
SMILESBrc1ccc(-c2cc3ccccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C22H13BrS/c23-16-11-9-14(10-12-16)19-13-15-5-1-2-6-17(15)21-18-7-3-4-8-20(18)24-22(19)21/h1-13H
InChIKeyRMLMBERFBITSEA-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 152839669
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenylaniline
CID 170040606
N-(6-naphtho[2,1-b][1]benzothiol-6-ylnaphthalen-2-yl)-6-phenylnaphthalen-2-amine
CID 118616095
N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 170038407
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazine
CID 166042750
N-(4-naphthalen-1-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 170037916
10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 126720620
molecular bromine;5,14,23-tribromo-9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene;9,18,27-trithiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 159179168
2-phenyl-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
CID 170268392
6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole
CID 90209841
2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 174310512
11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene
CID 164845605

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole?
The IUPAC name of 6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole (CID 118616599) is 6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole is Brc1ccc(-c2cc3ccccc3c3c2sc2ccccc23)cc1.
What is the InChIKey of 6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole?
The InChIKey is RMLMBERFBITSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrS/c23-16-11-9-14(10-12-16)19-13-15-5-1-2-6-17(15)21-18-7-3-4-8-20(18)24-22(19)21/h1-13H.
What are the key properties of 6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole?
6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole has a molecular weight of 389.32 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 118616599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).