methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate

C18H22F3NO2S — CID 87540412

IUPACmethyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate
SMILESCCCCCc1ccc(C(=S)N2CC[C@@H]2C(=O)OC)cc1C(F)(F)F
InChIInChI=1S/C18H22F3NO2S/c1-3-4-5-6-12-7-8-13(11-14(12)18(19,20)21)16(25)22-10-9-15(22)17(23)24-2/h7-8,11,15H,3-6,9-10H2,1-2H3/t15-/m1/s1
InChIKeyREIVXKVCYNANRS-OAHLLOKOSA-N
MW373.44 g/mol
LogP4.36
Rot. Bonds6

About methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate

methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate (PubChem CID 87540412) has the molecular formula C18H22F3NO2S and a molecular weight of 373.44 g/mol. Its IUPAC name is methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate
PubChem CID87540412
Molecular FormulaC18H22F3NO2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Namemethyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate
SMILESCCCCCc1ccc(C(=S)N2CC[C@@H]2C(=O)OC)cc1C(F)(F)F
InChIInChI=1S/C18H22F3NO2S/c1-3-4-5-6-12-7-8-13(11-14(12)18(19,20)21)16(25)22-10-9-15(22)17(23)24-2/h7-8,11,15H,3-6,9-10H2,1-2H3/t15-/m1/s1
InChIKeyREIVXKVCYNANRS-OAHLLOKOSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate (CID 87540412) is methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate is CCCCCc1ccc(C(=S)N2CC[C@@H]2C(=O)OC)cc1C(F)(F)F.
What is the InChIKey of methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate?
The InChIKey is REIVXKVCYNANRS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22F3NO2S/c1-3-4-5-6-12-7-8-13(11-14(12)18(19,20)21)16(25)22-10-9-15(22)17(23)24-2/h7-8,11,15H,3-6,9-10H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate?
methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate has a molecular weight of 373.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate is sourced from PubChem (CID 87540412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).