O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate

C12H19NO2S2 — CID 101352598

IUPACO-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@H]1CC[C@@H]2C[C@@H]1N(CC)C2=O
InChIInChI=1S/C12H19NO2S2/c1-3-13-9-7-8(11(13)14)5-6-10(9)17-12(16)15-4-2/h8-10H,3-7H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeyBJOCJVMFBJWTCJ-UTLUCORTSA-N
MW273.42 g/mol
LogP2.44
Rot. Bonds3

About O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate

O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate (PubChem CID 101352598) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate
PubChem CID101352598
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC NameO-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@H]1CC[C@@H]2C[C@@H]1N(CC)C2=O
InChIInChI=1S/C12H19NO2S2/c1-3-13-9-7-8(11(13)14)5-6-10(9)17-12(16)15-4-2/h8-10H,3-7H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeyBJOCJVMFBJWTCJ-UTLUCORTSA-N
XLogP2.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate with MolForge

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Related Compounds

O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate
CID 101352601
2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide
CID 130816277
O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate
CID 10798885
O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate
CID 11243949
1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554439
2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59305861
O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate
CID 101084624
3-(2-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549504
methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate
CID 10361230
1-ethyl-7-methyl-3-(methylamino)azepan-2-one
CID 22984860
(1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 139516955
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide
CID 103551887

Frequently Asked Questions

What is the IUPAC name of O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate (CID 101352598) is O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate is CCOC(=S)S[C@H]1CC[C@@H]2C[C@@H]1N(CC)C2=O.
What is the InChIKey of O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate?
The InChIKey is BJOCJVMFBJWTCJ-UTLUCORTSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-3-13-9-7-8(11(13)14)5-6-10(9)17-12(16)15-4-2/h8-10H,3-7H2,1-2H3/t8-,9+,10+/m1/s1.
What are the key properties of O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate?
O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate has a molecular weight of 273.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate is sourced from PubChem (CID 101352598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).