S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate

C10H11F2NOS — CID 58022559

IUPACS-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cccc(C(F)F)c1
InChIInChI=1S/C10H11F2NOS/c1-13(2)10(14)15-8-5-3-4-7(6-8)9(11)12/h3-6,9H,1-2H3
InChIKeyQTCVRPOXMDHTGB-UHFFFAOYSA-N
MW231.27 g/mol
LogP3.40
Rot. Bonds2

About S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate

S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 58022559) has the molecular formula C10H11F2NOS and a molecular weight of 231.27 g/mol. Its IUPAC name is S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate
PubChem CID58022559
Molecular FormulaC10H11F2NOS
Molecular Weight231.27 g/mol
Exact Mass231.05
IUPAC NameS-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cccc(C(F)F)c1
InChIInChI=1S/C10H11F2NOS/c1-13(2)10(14)15-8-5-3-4-7(6-8)9(11)12/h3-6,9H,1-2H3
InChIKeyQTCVRPOXMDHTGB-UHFFFAOYSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate (CID 58022559) is S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1cccc(C(F)F)c1.
What is the InChIKey of S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is QTCVRPOXMDHTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NOS/c1-13(2)10(14)15-8-5-3-4-7(6-8)9(11)12/h3-6,9H,1-2H3.
What are the key properties of S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate?
S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 231.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(difluoromethyl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 58022559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).