O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate

C16H19NO2S2 — CID 101352601

IUPACO-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@H]1CCC2CC(=O)N(c3ccccc3)C21
InChIInChI=1S/C16H19NO2S2/c1-2-19-16(20)21-13-9-8-11-10-14(18)17(15(11)13)12-6-4-3-5-7-12/h3-7,11,13,15H,2,8-10H2,1H3/t11?,13-,15?/m0/s1
InChIKeySISGYRVSFMJYAA-QRJNDHJOSA-N
MW321.47 g/mol
LogP3.63
Rot. Bonds3

About O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate

O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate (PubChem CID 101352601) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate
PubChem CID101352601
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC NameO-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@H]1CCC2CC(=O)N(c3ccccc3)C21
InChIInChI=1S/C16H19NO2S2/c1-2-19-16(20)21-13-9-8-11-10-14(18)17(15(11)13)12-6-4-3-5-7-12/h3-7,11,13,15H,2,8-10H2,1H3/t11?,13-,15?/m0/s1
InChIKeySISGYRVSFMJYAA-QRJNDHJOSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate
CID 101084624
O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate
CID 101352598
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N,N-diethylcarbamodithioate
CID 695301
O-ethyl tritylsulfanylmethanethioate
CID 14898269
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate
CID 86020372
5-ethyl-1-phenylpyrrolidin-2-one
CID 14142559
(2R,3R)-2-methyl-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 124510271
O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate
CID 10798885
ethyl 4-anilino-5-oxo-1,3-diphenylimidazolidine-2-carboxylate
CID 102027595
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate
CID 101207713

Frequently Asked Questions

What is the IUPAC name of O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate (CID 101352601) is O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate is CCOC(=S)S[C@H]1CCC2CC(=O)N(c3ccccc3)C21.
What is the InChIKey of O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate?
The InChIKey is SISGYRVSFMJYAA-QRJNDHJOSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-2-19-16(20)21-13-9-8-11-10-14(18)17(15(11)13)12-6-4-3-5-7-12/h3-7,11,13,15H,2,8-10H2,1H3/t11?,13-,15?/m0/s1.
What are the key properties of O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate?
O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate has a molecular weight of 321.47 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(6S)-2-oxo-1-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-6-yl]sulfanylmethanethioate is sourced from PubChem (CID 101352601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).