S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate

C15H10F3NO3S — CID 757728

IUPACS-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)Sc1ccccc1
InChIInChI=1S/C15H10F3NO3S/c16-14(17,18)15(21-11-8-4-5-9-12(11)22-15)19-13(20)23-10-6-2-1-3-7-10/h1-9H,(H,19,20)
InChIKeyZLXPZPKHJBFPMB-UHFFFAOYSA-N
MW341.31 g/mol
LogP4.18
Rot. Bonds2

About S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate

S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate (PubChem CID 757728) has the molecular formula C15H10F3NO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate.

Molecular Properties

Compound NameS-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
PubChem CID757728
Molecular FormulaC15H10F3NO3S
Molecular Weight341.31 g/mol
Exact Mass341.03
IUPAC NameS-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)Sc1ccccc1
InChIInChI=1S/C15H10F3NO3S/c16-14(17,18)15(21-11-8-4-5-9-12(11)22-15)19-13(20)23-10-6-2-1-3-7-10/h1-9H,(H,19,20)
InChIKeyZLXPZPKHJBFPMB-UHFFFAOYSA-N
XLogP4.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
The IUPAC name of S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate (CID 757728) is S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate.
What is the SMILES notation for S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
The canonical SMILES for S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate is O=C(NC1(C(F)(F)F)Oc2ccccc2O1)Sc1ccccc1.
What is the InChIKey of S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
The InChIKey is ZLXPZPKHJBFPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S/c16-14(17,18)15(21-11-8-4-5-9-12(11)22-15)19-13(20)23-10-6-2-1-3-7-10/h1-9H,(H,19,20).
What are the key properties of S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate?
S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate has a molecular weight of 341.31 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate is sourced from PubChem (CID 757728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).