5-chloro-4-(4-methylphenyl)dithiol-3-one

C10H7ClOS2 — CID 154089770

IUPAC5-chloro-4-(4-methylphenyl)dithiol-3-one
SMILESCc1ccc(-c2c(Cl)ssc2=O)cc1
InChIInChI=1S/C10H7ClOS2/c1-6-2-4-7(5-3-6)8-9(11)13-14-10(8)12/h2-5H,1H3
InChIKeyYQKXPHUEXXNGLG-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.80
Rot. Bonds1

About 5-chloro-4-(4-methylphenyl)dithiol-3-one

5-chloro-4-(4-methylphenyl)dithiol-3-one (PubChem CID 154089770) has the molecular formula C10H7ClOS2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 5-chloro-4-(4-methylphenyl)dithiol-3-one.

Molecular Properties

Compound Name5-chloro-4-(4-methylphenyl)dithiol-3-one
PubChem CID154089770
Molecular FormulaC10H7ClOS2
Molecular Weight242.75 g/mol
Exact Mass241.96
IUPAC Name5-chloro-4-(4-methylphenyl)dithiol-3-one
SMILESCc1ccc(-c2c(Cl)ssc2=O)cc1
InChIInChI=1S/C10H7ClOS2/c1-6-2-4-7(5-3-6)8-9(11)13-14-10(8)12/h2-5H,1H3
InChIKeyYQKXPHUEXXNGLG-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-methylphenyl)dithiol-3-one?
The IUPAC name of 5-chloro-4-(4-methylphenyl)dithiol-3-one (CID 154089770) is 5-chloro-4-(4-methylphenyl)dithiol-3-one.
What is the SMILES notation for 5-chloro-4-(4-methylphenyl)dithiol-3-one?
The canonical SMILES for 5-chloro-4-(4-methylphenyl)dithiol-3-one is Cc1ccc(-c2c(Cl)ssc2=O)cc1.
What is the InChIKey of 5-chloro-4-(4-methylphenyl)dithiol-3-one?
The InChIKey is YQKXPHUEXXNGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClOS2/c1-6-2-4-7(5-3-6)8-9(11)13-14-10(8)12/h2-5H,1H3.
What are the key properties of 5-chloro-4-(4-methylphenyl)dithiol-3-one?
5-chloro-4-(4-methylphenyl)dithiol-3-one has a molecular weight of 242.75 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methylphenyl)dithiol-3-one is sourced from PubChem (CID 154089770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).