2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol

C13H7Cl2NOS — CID 163852513

IUPAC2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol
SMILESO=C=Nc1ccc(-c2ccc(Cl)cc2)c(Cl)c1S
InChIInChI=1S/C13H7Cl2NOS/c14-9-3-1-8(2-4-9)10-5-6-11(16-7-17)13(18)12(10)15/h1-6,18H
InChIKeyOVOFIWVJDLFKLC-UHFFFAOYSA-N
MW296.18 g/mol
LogP4.92
Rot. Bonds2

About 2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol

2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol (PubChem CID 163852513) has the molecular formula C13H7Cl2NOS and a molecular weight of 296.18 g/mol. Its IUPAC name is 2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol.

Molecular Properties

Compound Name2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol
PubChem CID163852513
Molecular FormulaC13H7Cl2NOS
Molecular Weight296.18 g/mol
Exact Mass294.96
IUPAC Name2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol
SMILESO=C=Nc1ccc(-c2ccc(Cl)cc2)c(Cl)c1S
InChIInChI=1S/C13H7Cl2NOS/c14-9-3-1-8(2-4-9)10-5-6-11(16-7-17)13(18)12(10)15/h1-6,18H
InChIKeyOVOFIWVJDLFKLC-UHFFFAOYSA-N
XLogP4.92
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol?
The IUPAC name of 2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol (CID 163852513) is 2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol.
What is the SMILES notation for 2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol?
The canonical SMILES for 2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol is O=C=Nc1ccc(-c2ccc(Cl)cc2)c(Cl)c1S.
What is the InChIKey of 2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol?
The InChIKey is OVOFIWVJDLFKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NOS/c14-9-3-1-8(2-4-9)10-5-6-11(16-7-17)13(18)12(10)15/h1-6,18H.
What are the key properties of 2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol?
2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol has a molecular weight of 296.18 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-chlorophenyl)-6-isocyanatobenzenethiol is sourced from PubChem (CID 163852513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).