S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate

C12H7ClF3NO2S2 — CID 3311992

IUPACS-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Sc1ccc(Cl)s1
InChIInChI=1S/C12H7ClF3NO2S2/c13-9-5-6-10(20-9)21-11(18)17-7-1-3-8(4-2-7)19-12(14,15)16/h1-6H,(H,17,18)
InChIKeyXZUNWBWRXLAIFG-UHFFFAOYSA-N
MW353.77 g/mol
LogP5.62
Rot. Bonds3

About S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate

S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate (PubChem CID 3311992) has the molecular formula C12H7ClF3NO2S2 and a molecular weight of 353.77 g/mol. Its IUPAC name is S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate.

Molecular Properties

Compound NameS-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate
PubChem CID3311992
Molecular FormulaC12H7ClF3NO2S2
Molecular Weight353.77 g/mol
Exact Mass352.96
IUPAC NameS-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Sc1ccc(Cl)s1
InChIInChI=1S/C12H7ClF3NO2S2/c13-9-5-6-10(20-9)21-11(18)17-7-1-3-8(4-2-7)19-12(14,15)16/h1-6H,(H,17,18)
InChIKeyXZUNWBWRXLAIFG-UHFFFAOYSA-N
XLogP5.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.77
LogP ≤ 55.62
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-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate?
The IUPAC name of S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate (CID 3311992) is S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate.
What is the SMILES notation for S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate?
The canonical SMILES for S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate is O=C(Nc1ccc(OC(F)(F)F)cc1)Sc1ccc(Cl)s1.
What is the InChIKey of S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate?
The InChIKey is XZUNWBWRXLAIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO2S2/c13-9-5-6-10(20-9)21-11(18)17-7-1-3-8(4-2-7)19-12(14,15)16/h1-6H,(H,17,18).
What are the key properties of S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate?
S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate has a molecular weight of 353.77 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-chlorothiophen-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamothioate is sourced from PubChem (CID 3311992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).