O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate

C18H21NO3S2 — CID 101084624

IUPACO-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@@H]1[C@@H](CC(=O)C2CC2)CN1C(=O)c1ccccc1
InChIInChI=1S/C18H21NO3S2/c1-2-22-18(23)24-17-14(10-15(20)12-8-9-12)11-19(17)16(21)13-6-4-3-5-7-13/h3-7,12,14,17H,2,8-11H2,1H3/t14-,17+/m0/s1
InChIKeyNMYZIBVDJFSKMC-WMLDXEAASA-N
MW363.50 g/mol
LogP3.51
Rot. Bonds6

About O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate

O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate (PubChem CID 101084624) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate
PubChem CID101084624
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC NameO-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@@H]1[C@@H](CC(=O)C2CC2)CN1C(=O)c1ccccc1
InChIInChI=1S/C18H21NO3S2/c1-2-22-18(23)24-17-14(10-15(20)12-8-9-12)11-19(17)16(21)13-6-4-3-5-7-13/h3-7,12,14,17H,2,8-11H2,1H3/t14-,17+/m0/s1
InChIKeyNMYZIBVDJFSKMC-WMLDXEAASA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate with MolForge

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Related Compounds

ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
(2-ethoxypiperidin-1-yl)-phenylmethanone
CID 134988342
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate
CID 174381996
ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate
CID 125180734
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
(5-ethyl-2-methylpiperidin-1-yl)-phenylmethanone
CID 154089606
propyl 1-benzoylpiperidine-3-carboxylate
CID 57315331
ethyl (3R)-3-[(1-benzoylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate
CID 51725856

Frequently Asked Questions

What is the IUPAC name of O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate (CID 101084624) is O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate is CCOC(=S)S[C@@H]1[C@@H](CC(=O)C2CC2)CN1C(=O)c1ccccc1.
What is the InChIKey of O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate?
The InChIKey is NMYZIBVDJFSKMC-WMLDXEAASA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-2-22-18(23)24-17-14(10-15(20)12-8-9-12)11-19(17)16(21)13-6-4-3-5-7-13/h3-7,12,14,17H,2,8-11H2,1H3/t14-,17+/m0/s1.
What are the key properties of O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate?
O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate has a molecular weight of 363.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 101084624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).