1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene

C14H12Cl2O2S3 — CID 1069375

IUPAC1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene
SMILESCSc1cc(S(=O)(=O)c2ccc(Cl)c(SC)c2)ccc1Cl
InChIInChI=1S/C14H12Cl2O2S3/c1-19-13-7-9(3-5-11(13)15)21(17,18)10-4-6-12(16)14(8-10)20-2/h3-8H,1-2H3
InChIKeyUATQXMFICVOXIM-UHFFFAOYSA-N
MW379.36 g/mol
LogP5.27
Rot. Bonds4

About 1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene

1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene (PubChem CID 1069375) has the molecular formula C14H12Cl2O2S3 and a molecular weight of 379.36 g/mol. Its IUPAC name is 1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene
PubChem CID1069375
Molecular FormulaC14H12Cl2O2S3
Molecular Weight379.36 g/mol
Exact Mass377.94
IUPAC Name1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene
SMILESCSc1cc(S(=O)(=O)c2ccc(Cl)c(SC)c2)ccc1Cl
InChIInChI=1S/C14H12Cl2O2S3/c1-19-13-7-9(3-5-11(13)15)21(17,18)10-4-6-12(16)14(8-10)20-2/h3-8H,1-2H3
InChIKeyUATQXMFICVOXIM-UHFFFAOYSA-N
XLogP5.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.36
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene?
The IUPAC name of 1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene (CID 1069375) is 1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene.
What is the SMILES notation for 1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene?
The canonical SMILES for 1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene is CSc1cc(S(=O)(=O)c2ccc(Cl)c(SC)c2)ccc1Cl.
What is the InChIKey of 1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene?
The InChIKey is UATQXMFICVOXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O2S3/c1-19-13-7-9(3-5-11(13)15)21(17,18)10-4-6-12(16)14(8-10)20-2/h3-8H,1-2H3.
What are the key properties of 1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene?
1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene has a molecular weight of 379.36 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-chloro-3-methylsulfanylphenyl)sulfonyl-2-methylsulfanylbenzene is sourced from PubChem (CID 1069375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).