1,3,6-trichlorodibenzothiophene

C12H5Cl3S — CID 527120

IUPAC1,3,6-trichlorodibenzothiophene
SMILESClc1cc(Cl)c2c(c1)sc1c(Cl)cccc12
InChIInChI=1S/C12H5Cl3S/c13-6-4-9(15)11-7-2-1-3-8(14)12(7)16-10(11)5-6/h1-5H
InChIKeyVDWPANJZXVXRCC-UHFFFAOYSA-N
MW287.60 g/mol
LogP6.01
Rot. Bonds

About 1,3,6-trichlorodibenzothiophene

1,3,6-trichlorodibenzothiophene (PubChem CID 527120) has the molecular formula C12H5Cl3S and a molecular weight of 287.60 g/mol. Its IUPAC name is 1,3,6-trichlorodibenzothiophene.

Molecular Properties

Compound Name1,3,6-trichlorodibenzothiophene
PubChem CID527120
Molecular FormulaC12H5Cl3S
Molecular Weight287.60 g/mol
Exact Mass285.92
IUPAC Name1,3,6-trichlorodibenzothiophene
SMILESClc1cc(Cl)c2c(c1)sc1c(Cl)cccc12
InChIInChI=1S/C12H5Cl3S/c13-6-4-9(15)11-7-2-1-3-8(14)12(7)16-10(11)5-6/h1-5H
InChIKeyVDWPANJZXVXRCC-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.60
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-chlorodibenzothiophen-4-ol
CID 166591681
6-chloro-1-(2-phenylphenyl)dibenzothiophene
CID 176630481
5-bromo-7-chloronaphtho[1,2-b][1]benzothiole
CID 166135113
2,8-dichloro-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455467
4-bromo-6-chlorodibenzothiophene
CID 54757064
2,3-dibromo-7-chloro-1-benzothiophene
CID 118221624
7-chloro-3-(difluoromethyl)-1-benzothiophen-2-ol
CID 131146373
2-(6-chlorodibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 139440424
7-chloro-2-fluoro-1-benzothiophene-3-carbaldehyde
CID 130803900
2-(8-chlorodibenzothiophen-2-yl)dibenzofuran;1-chloro-8-dibenzothiophen-2-yldibenzothiophene;2-chloro-8-dibenzothiophen-2-yldibenzothiophene;6-chloro-2-dibenzothiophen-2-yldibenzothiophene
CID 158314932
15-chloro-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 177271268
9-chloro-N,N-diphenyldibenzothiophen-4-amine
CID 139422397

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trichlorodibenzothiophene?
The IUPAC name of 1,3,6-trichlorodibenzothiophene (CID 527120) is 1,3,6-trichlorodibenzothiophene.
What is the SMILES notation for 1,3,6-trichlorodibenzothiophene?
The canonical SMILES for 1,3,6-trichlorodibenzothiophene is Clc1cc(Cl)c2c(c1)sc1c(Cl)cccc12.
What is the InChIKey of 1,3,6-trichlorodibenzothiophene?
The InChIKey is VDWPANJZXVXRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3S/c13-6-4-9(15)11-7-2-1-3-8(14)12(7)16-10(11)5-6/h1-5H.
What are the key properties of 1,3,6-trichlorodibenzothiophene?
1,3,6-trichlorodibenzothiophene has a molecular weight of 287.60 g/mol, XLogP of 6.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trichlorodibenzothiophene is sourced from PubChem (CID 527120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).