1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene

C14H8Cl4S4 — CID 19906724

IUPAC1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene
SMILESCSc1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(SC)c(Cl)c1S2
InChIInChI=1S/C14H8Cl4S4/c1-19-11-5(15)3-7-13(9(11)17)21-8-4-6(16)12(20-2)10(18)14(8)22-7/h3-4H,1-2H3
InChIKeySIHDKOUJNSKRBN-UHFFFAOYSA-N
MW446.30 g/mol
LogP8.36
Rot. Bonds2

About 1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene

1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene (PubChem CID 19906724) has the molecular formula C14H8Cl4S4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene.

Molecular Properties

Compound Name1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene
PubChem CID19906724
Molecular FormulaC14H8Cl4S4
Molecular Weight446.30 g/mol
Exact Mass443.83
IUPAC Name1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene
SMILESCSc1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(SC)c(Cl)c1S2
InChIInChI=1S/C14H8Cl4S4/c1-19-11-5(15)3-7-13(9(11)17)21-8-4-6(16)12(20-2)10(18)14(8)22-7/h3-4H,1-2H3
InChIKeySIHDKOUJNSKRBN-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Dichlorothianthrene
CID 129657196
3,8-Dichlorothianthrene-2,7-disulfonyl chloride
CID 19906684
Dimethyl 3,8-dichlorothianthrene-2,7-disulfonate
CID 19906773
3,7-Dichlorothianthrene-2,8-disulfonyl chloride
CID 19906776
2,7-Dichloro-3,8-bis(methylsulfonyl)thianthrene
CID 19906785
1,3-Dichloro-2-(2,6-dichloro-4-methylsulfanylphenyl)sulfanyl-5-methylsulfanylbenzene
CID 139623671
1,3,6,8-Tetrachlorothianthrene
CID 46176868
1,3,7-Trichlorothianthrene
CID 132918768
1,3,8-Trichlorothianthrene
CID 132918769
1,3,7,9-Tetrachlorothianthrene
CID 132918770

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene?
The IUPAC name of 1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene (CID 19906724) is 1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene.
What is the SMILES notation for 1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene?
The canonical SMILES for 1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene is CSc1c(Cl)cc2c(c1Cl)Sc1cc(Cl)c(SC)c(Cl)c1S2.
What is the InChIKey of 1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene?
The InChIKey is SIHDKOUJNSKRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4S4/c1-19-11-5(15)3-7-13(9(11)17)21-8-4-6(16)12(20-2)10(18)14(8)22-7/h3-4H,1-2H3.
What are the key properties of 1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene?
1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene has a molecular weight of 446.30 g/mol, XLogP of 8.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrachloro-2,7-bis(methylsulfanyl)thianthrene is sourced from PubChem (CID 19906724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).