5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole

C33H20Br3Cl3S2 — CID 157201533

IUPAC5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole
SMILESBrBr.Brc1cc2c3ccccc3sc2c2ccccc12.ClC(Cl)Cl.c1ccc2c(c1)ccc1c3ccccc3sc21
InChIInChI=1S/C16H9BrS.C16H10S.CHCl3.Br2/c17-14-9-13-11-6-3-4-8-15(11)18-16(13)12-7-2-1-5-10(12)14;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;2-1(3)4;1-2/h1-9H;1-10H;1H;
InChIKeyAQVTWFMYFRVAPA-UHFFFAOYSA-N
MW826.73 g/mol
LogP14.86
Rot. Bonds

About 5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole

5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole (PubChem CID 157201533) has the molecular formula C33H20Br3Cl3S2 and a molecular weight of 826.73 g/mol. Its IUPAC name is 5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole
PubChem CID157201533
Molecular FormulaC33H20Br3Cl3S2
Molecular Weight826.73 g/mol
Exact Mass821.76
IUPAC Name5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole
SMILESBrBr.Brc1cc2c3ccccc3sc2c2ccccc12.ClC(Cl)Cl.c1ccc2c(c1)ccc1c3ccccc3sc21
InChIInChI=1S/C16H9BrS.C16H10S.CHCl3.Br2/c17-14-9-13-11-6-3-4-8-15(11)18-16(13)12-7-2-1-5-10(12)14;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;2-1(3)4;1-2/h1-9H;1-10H;1H;
InChIKeyAQVTWFMYFRVAPA-UHFFFAOYSA-N
XLogP14.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.73
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole with MolForge

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Related Compounds

5-bromo-7-chloronaphtho[1,2-b][1]benzothiole
CID 166135113
6-bromochrysene
CID 3014563
8-propan-2-ylnaphtho[1,2-b][1]benzothiole
CID 158779749
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90267086
5-bromo-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole
CID 134530430
naphtho[1,2-b][1]benzothiol-9-ylboronic acid
CID 142752829
23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 160713774
8-(3-chlorophenyl)naphtho[1,2-b][1]benzothiole
CID 166918289
9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503725
14-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-12,16-dithiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130190792
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423

Frequently Asked Questions

What is the IUPAC name of 5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole?
The IUPAC name of 5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole (CID 157201533) is 5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole is BrBr.Brc1cc2c3ccccc3sc2c2ccccc12.ClC(Cl)Cl.c1ccc2c(c1)ccc1c3ccccc3sc21.
What is the InChIKey of 5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole?
The InChIKey is AQVTWFMYFRVAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrS.C16H10S.CHCl3.Br2/c17-14-9-13-11-6-3-4-8-15(11)18-16(13)12-7-2-1-5-10(12)14;1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14;2-1(3)4;1-2/h1-9H;1-10H;1H;.
What are the key properties of 5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole?
5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole has a molecular weight of 826.73 g/mol, XLogP of 14.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromonaphtho[1,2-b][1]benzothiole;chloroform;molecular bromine;naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 157201533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).