(2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid

C17H20F3NO2S — CID 91605930

IUPAC(2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
SMILESCCCCCc1ccc(C(=S)N2CC[C@@H]2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C17H20F3NO2S/c1-2-3-4-5-11-6-7-12(10-13(11)17(18,19)20)15(24)21-9-8-14(21)16(22)23/h6-7,10,14H,2-5,8-9H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyOVFKWCQEJNBDKM-CQSZACIVSA-N
MW359.41 g/mol
LogP4.27
Rot. Bonds6

About (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid

(2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid (PubChem CID 91605930) has the molecular formula C17H20F3NO2S and a molecular weight of 359.41 g/mol. Its IUPAC name is (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
PubChem CID91605930
Molecular FormulaC17H20F3NO2S
Molecular Weight359.41 g/mol
Exact Mass359.12
IUPAC Name(2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
SMILESCCCCCc1ccc(C(=S)N2CC[C@@H]2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C17H20F3NO2S/c1-2-3-4-5-11-6-7-12(10-13(11)17(18,19)20)15(24)21-9-8-14(21)16(22)23/h6-7,10,14H,2-5,8-9H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyOVFKWCQEJNBDKM-CQSZACIVSA-N
XLogP4.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate
CID 87540412
hydroxylamine;(2R)-1-[4-propoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 87803292
(2R)-1-[4-ethoxy-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid;hydroxylamine;(2R)-1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 173164782
hydroxylamine;1-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid
CID 87546720
(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802996
(2R)-1-[4-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzenecarbothioyl]-N-hydroxyazetidine-2-carboxamide
CID 87540061
hydroxylamine;(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802995
2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
CID 139931890
3,4-didodecylbenzoic acid
CID 71073316
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
3-hydroxy-4-undecylbenzoic acid
CID 101311225
(2R)-N-hydroxy-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxamide
CID 87077791

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid (CID 91605930) is (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid is CCCCCc1ccc(C(=S)N2CC[C@@H]2C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
The InChIKey is OVFKWCQEJNBDKM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20F3NO2S/c1-2-3-4-5-11-6-7-12(10-13(11)17(18,19)20)15(24)21-9-8-14(21)16(22)23/h6-7,10,14H,2-5,8-9H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid?
(2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid has a molecular weight of 359.41 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 91605930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).