2,3,7-trichlorothianthrene

C12H5Cl3S2 — CID 102325035

IUPAC2,3,7-trichlorothianthrene
SMILESClc1ccc2c(c1)Sc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C12H5Cl3S2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H
InChIKeyIRGNVDXPRGXVII-UHFFFAOYSA-N
MW319.67 g/mol
LogP6.26
Rot. Bonds

About 2,3,7-trichlorothianthrene

2,3,7-trichlorothianthrene (PubChem CID 102325035) has the molecular formula C12H5Cl3S2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 2,3,7-trichlorothianthrene.

Molecular Properties

Compound Name2,3,7-trichlorothianthrene
PubChem CID102325035
Molecular FormulaC12H5Cl3S2
Molecular Weight319.67 g/mol
Exact Mass317.89
IUPAC Name2,3,7-trichlorothianthrene
SMILESClc1ccc2c(c1)Sc1cc(Cl)c(Cl)cc1S2
InChIInChI=1S/C12H5Cl3S2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H
InChIKeyIRGNVDXPRGXVII-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.67
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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sodium;hydride;1,2,4-trichlorobenzene
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(2E)-5-chloro-2-(5-chloro-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 71242732
1,2-dichlorobenzene;1,2,4-trichlorobenzene
CID 161216251
formonitrile;1,2,4-trichlorobenzene
CID 174386520
ethyl 2-(7-chlorothianthren-2-yl)propanoate
CID 54242124
ethyl 2-(8-chlorothianthren-2-yl)propanoate
CID 54439856
2,3,7,8-tetrachloro-10H-phenothiazine
CID 11674456
2,6-dichloro-10H-phenothiazine
CID 121007026
2-chloro-8-fluoro-10H-phenothiazine
CID 141391219

Frequently Asked Questions

What is the IUPAC name of 2,3,7-trichlorothianthrene?
The IUPAC name of 2,3,7-trichlorothianthrene (CID 102325035) is 2,3,7-trichlorothianthrene.
What is the SMILES notation for 2,3,7-trichlorothianthrene?
The canonical SMILES for 2,3,7-trichlorothianthrene is Clc1ccc2c(c1)Sc1cc(Cl)c(Cl)cc1S2.
What is the InChIKey of 2,3,7-trichlorothianthrene?
The InChIKey is IRGNVDXPRGXVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3S2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H.
What are the key properties of 2,3,7-trichlorothianthrene?
2,3,7-trichlorothianthrene has a molecular weight of 319.67 g/mol, XLogP of 6.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7-trichlorothianthrene is sourced from PubChem (CID 102325035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).