O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane

C18H24F3NO2S2 — CID 158878347

IUPACO-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane
SMILESC.CCOC(=S)SC1(CC(NC(C)=O)C(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C17H20F3NO2S2.CH4/c1-3-23-15(24)25-16(9-13(16)12-7-5-4-6-8-12)10-14(17(18,19)20)21-11(2)22;/h4-8,13-14H,3,9-10H2,1-2H3,(H,21,22);1H4
InChIKeyJCSLJJGYQVPMGQ-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.06
Rot. Bonds6

About O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane

O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane (PubChem CID 158878347) has the molecular formula C18H24F3NO2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane.

Molecular Properties

Compound NameO-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane
PubChem CID158878347
Molecular FormulaC18H24F3NO2S2
Molecular Weight407.52 g/mol
Exact Mass407.12
IUPAC NameO-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane
SMILESC.CCOC(=S)SC1(CC(NC(C)=O)C(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C17H20F3NO2S2.CH4/c1-3-23-15(24)25-16(9-13(16)12-7-5-4-6-8-12)10-14(17(18,19)20)21-11(2)22;/h4-8,13-14H,3,9-10H2,1-2H3,(H,21,22);1H4
InChIKeyJCSLJJGYQVPMGQ-UHFFFAOYSA-N
XLogP5.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane?
The IUPAC name of O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane (CID 158878347) is O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane.
What is the SMILES notation for O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane?
The canonical SMILES for O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane is C.CCOC(=S)SC1(CC(NC(C)=O)C(F)(F)F)CC1c1ccccc1.
What is the InChIKey of O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane?
The InChIKey is JCSLJJGYQVPMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2S2.CH4/c1-3-23-15(24)25-16(9-13(16)12-7-5-4-6-8-12)10-14(17(18,19)20)21-11(2)22;/h4-8,13-14H,3,9-10H2,1-2H3,(H,21,22);1H4.
What are the key properties of O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane?
O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane has a molecular weight of 407.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1-(2-acetamido-3,3,3-trifluoropropyl)-2-phenylcyclopropyl]sulfanylmethanethioate;methane is sourced from PubChem (CID 158878347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).