S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate

C15H8Cl5NO3S — CID 56696436

IUPACS-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate
SMILESO=C(NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1)Sc1ccccc1
InChIInChI=1S/C15H8Cl5NO3S/c16-9-6-11-12(7-10(9)17)24-15(23-11,14(18,19)20)21-13(22)25-8-4-2-1-3-5-8/h1-7H,(H,21,22)
InChIKeyBCPRJRLHNAWSPJ-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.29
Rot. Bonds2

About S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate

S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate (PubChem CID 56696436) has the molecular formula C15H8Cl5NO3S and a molecular weight of 459.57 g/mol. Its IUPAC name is S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate.

Molecular Properties

Compound NameS-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate
PubChem CID56696436
Molecular FormulaC15H8Cl5NO3S
Molecular Weight459.57 g/mol
Exact Mass456.87
IUPAC NameS-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate
SMILESO=C(NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1)Sc1ccccc1
InChIInChI=1S/C15H8Cl5NO3S/c16-9-6-11-12(7-10(9)17)24-15(23-11,14(18,19)20)21-13(22)25-8-4-2-1-3-5-8/h1-7H,(H,21,22)
InChIKeyBCPRJRLHNAWSPJ-UHFFFAOYSA-N
XLogP6.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate 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 S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
The IUPAC name of S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate (CID 56696436) is S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate.
What is the SMILES notation for S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
The canonical SMILES for S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate is O=C(NC1(C(Cl)(Cl)Cl)Oc2cc(Cl)c(Cl)cc2O1)Sc1ccccc1.
What is the InChIKey of S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
The InChIKey is BCPRJRLHNAWSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl5NO3S/c16-9-6-11-12(7-10(9)17)24-15(23-11,14(18,19)20)21-13(22)25-8-4-2-1-3-5-8/h1-7H,(H,21,22).
What are the key properties of S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate has a molecular weight of 459.57 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamothioate is sourced from PubChem (CID 56696436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).