S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate

C9H8ClFN2O3S — CID 14810663

IUPACS-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1c(Cl)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClFN2O3S/c1-12(2)9(14)17-8-6(10)3-5(11)4-7(8)13(15)16/h3-4H,1-2H3
InChIKeyCZYCDJDFDUBQKD-UHFFFAOYSA-N
MW278.69 g/mol
LogP3.16
Rot. Bonds2

About S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate

S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate (PubChem CID 14810663) has the molecular formula C9H8ClFN2O3S and a molecular weight of 278.69 g/mol. Its IUPAC name is S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate
PubChem CID14810663
Molecular FormulaC9H8ClFN2O3S
Molecular Weight278.69 g/mol
Exact Mass277.99
IUPAC NameS-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1c(Cl)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClFN2O3S/c1-12(2)9(14)17-8-6(10)3-5(11)4-7(8)13(15)16/h3-4H,1-2H3
InChIKeyCZYCDJDFDUBQKD-UHFFFAOYSA-N
XLogP3.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate (CID 14810663) is S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1c(Cl)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate?
The InChIKey is CZYCDJDFDUBQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O3S/c1-12(2)9(14)17-8-6(10)3-5(11)4-7(8)13(15)16/h3-4H,1-2H3.
What are the key properties of S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate?
S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate has a molecular weight of 278.69 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 14810663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).