2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole

C15H8Br2S2 — CID 68517786

IUPAC2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESBrC(Br)c1ccc2c(c1)sc1c3ccccc3sc21
InChIInChI=1S/C15H8Br2S2/c16-15(17)8-5-6-10-12(7-8)19-13-9-3-1-2-4-11(9)18-14(10)13/h1-7,15H
InChIKeyFTJJXTCJKRZGGD-UHFFFAOYSA-N
MW412.17 g/mol
LogP7.06
Rot. Bonds1

About 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole

2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 68517786) has the molecular formula C15H8Br2S2 and a molecular weight of 412.17 g/mol. Its IUPAC name is 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID68517786
Molecular FormulaC15H8Br2S2
Molecular Weight412.17 g/mol
Exact Mass409.84
IUPAC Name2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESBrC(Br)c1ccc2c(c1)sc1c3ccccc3sc21
InChIInChI=1S/C15H8Br2S2/c16-15(17)8-5-6-10-12(7-8)19-13-9-3-1-2-4-11(9)18-14(10)13/h1-7,15H
InChIKeyFTJJXTCJKRZGGD-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,12,19,27-tetrathiaoctacyclo[14.14.0.02,13.03,11.05,10.017,28.018,26.020,25]triaconta-1(16),2(13),3(11),5,7,9,14,17(28),18(26),20,22,24,29-tridecaene
CID 135033615
2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519950
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 170275141
2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118333894
2-[2-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519656
3-(dibromomethyl)benzo[c]cinnoline
CID 172651770
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
2-(cyclohexylmethyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 145093982
6,18-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 144723697
2,4-bis(1-bromoethyl)thioxanthen-9-one
CID 118103146
9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 159913663

Frequently Asked Questions

What is the IUPAC name of 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 68517786) is 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole is BrC(Br)c1ccc2c(c1)sc1c3ccccc3sc21.
What is the InChIKey of 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is FTJJXTCJKRZGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2S2/c16-15(17)8-5-6-10-12(7-8)19-13-9-3-1-2-4-11(9)18-14(10)13/h1-7,15H.
What are the key properties of 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole?
2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 412.17 g/mol, XLogP of 7.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibromomethyl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 68517786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).