4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one

C10H6Cl2FNOS2 — CID 151449459

IUPAC4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one
SMILESO=c1ssc(NCc2ccc(F)c(Cl)c2)c1Cl
InChIInChI=1S/C10H6Cl2FNOS2/c11-6-3-5(1-2-7(6)13)4-14-9-8(12)10(15)17-16-9/h1-3,14H,4H2
InChIKeyPGEUUKVAYIPBTB-UHFFFAOYSA-N
MW310.20 g/mol
LogP4.23
Rot. Bonds3

About 4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one

4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one (PubChem CID 151449459) has the molecular formula C10H6Cl2FNOS2 and a molecular weight of 310.20 g/mol. Its IUPAC name is 4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one
PubChem CID151449459
Molecular FormulaC10H6Cl2FNOS2
Molecular Weight310.20 g/mol
Exact Mass308.93
IUPAC Name4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one
SMILESO=c1ssc(NCc2ccc(F)c(Cl)c2)c1Cl
InChIInChI=1S/C10H6Cl2FNOS2/c11-6-3-5(1-2-7(6)13)4-14-9-8(12)10(15)17-16-9/h1-3,14H,4H2
InChIKeyPGEUUKVAYIPBTB-UHFFFAOYSA-N
XLogP4.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one?
The IUPAC name of 4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one (CID 151449459) is 4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one.
What is the SMILES notation for 4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one?
The canonical SMILES for 4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one is O=c1ssc(NCc2ccc(F)c(Cl)c2)c1Cl.
What is the InChIKey of 4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one?
The InChIKey is PGEUUKVAYIPBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2FNOS2/c11-6-3-5(1-2-7(6)13)4-14-9-8(12)10(15)17-16-9/h1-3,14H,4H2.
What are the key properties of 4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one?
4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one has a molecular weight of 310.20 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-chloro-4-fluorophenyl)methylamino]dithiol-3-one is sourced from PubChem (CID 151449459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).