S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate

C13H16F3NO3S2 — CID 15118093

IUPACS-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate
SMILESCCSC(=O)CN(C)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3S2/c1-3-21-12(18)8-17(2)22(19,20)9-10-5-4-6-11(7-10)13(14,15)16/h4-7H,3,8-9H2,1-2H3
InChIKeyPBBPFVUICVKPQW-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.75
Rot. Bonds6

About S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate

S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate (PubChem CID 15118093) has the molecular formula C13H16F3NO3S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate
PubChem CID15118093
Molecular FormulaC13H16F3NO3S2
Molecular Weight355.40 g/mol
Exact Mass355.05
IUPAC NameS-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate
SMILESCCSC(=O)CN(C)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3S2/c1-3-21-12(18)8-17(2)22(19,20)9-10-5-4-6-11(7-10)13(14,15)16/h4-7H,3,8-9H2,1-2H3
InChIKeyPBBPFVUICVKPQW-UHFFFAOYSA-N
XLogP2.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
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-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate?
The IUPAC name of S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate (CID 15118093) is S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate.
What is the SMILES notation for S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate?
The canonical SMILES for S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate is CCSC(=O)CN(C)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate?
The InChIKey is PBBPFVUICVKPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S2/c1-3-21-12(18)8-17(2)22(19,20)9-10-5-4-6-11(7-10)13(14,15)16/h4-7H,3,8-9H2,1-2H3.
What are the key properties of S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate?
S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate has a molecular weight of 355.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioate is sourced from PubChem (CID 15118093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).