1,2,3,4,6,7,8,9-octachlorothianthrene

C12Cl8S2 — CID 3014578

IUPAC1,2,3,4,6,7,8,9-octachlorothianthrene
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1S2
InChIInChI=1S/C12Cl8S2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10
InChIKeyVVOKLCMJWJMPPT-UHFFFAOYSA-N
MW491.89 g/mol
LogP9.53
Rot. Bonds

About 1,2,3,4,6,7,8,9-octachlorothianthrene

1,2,3,4,6,7,8,9-octachlorothianthrene (PubChem CID 3014578) has the molecular formula C12Cl8S2 and a molecular weight of 491.89 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9-octachlorothianthrene.

Molecular Properties

Compound Name1,2,3,4,6,7,8,9-octachlorothianthrene
PubChem CID3014578
Molecular FormulaC12Cl8S2
Molecular Weight491.89 g/mol
Exact Mass487.69
IUPAC Name1,2,3,4,6,7,8,9-octachlorothianthrene
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1S2
InChIInChI=1S/C12Cl8S2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10
InChIKeyVVOKLCMJWJMPPT-UHFFFAOYSA-N
XLogP9.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9-octachlorothianthrene?
The IUPAC name of 1,2,3,4,6,7,8,9-octachlorothianthrene (CID 3014578) is 1,2,3,4,6,7,8,9-octachlorothianthrene.
What is the SMILES notation for 1,2,3,4,6,7,8,9-octachlorothianthrene?
The canonical SMILES for 1,2,3,4,6,7,8,9-octachlorothianthrene is Clc1c(Cl)c(Cl)c2c(c1Cl)Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1S2.
What is the InChIKey of 1,2,3,4,6,7,8,9-octachlorothianthrene?
The InChIKey is VVOKLCMJWJMPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12Cl8S2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10.
What are the key properties of 1,2,3,4,6,7,8,9-octachlorothianthrene?
1,2,3,4,6,7,8,9-octachlorothianthrene has a molecular weight of 491.89 g/mol, XLogP of 9.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8,9-octachlorothianthrene is sourced from PubChem (CID 3014578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).