(6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one

C6H8INOS — CID 67900993

IUPAC(6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESO=C1C[C@H]2SC(I)CCN12
InChIInChI=1S/C6H8INOS/c7-4-1-2-8-5(9)3-6(8)10-4/h4,6H,1-3H2/t4?,6-/m1/s1
InChIKeyGSTPQLZIGHZBFV-BAFYGKSASA-N
MW269.11 g/mol
LogP1.44
Rot. Bonds

About (6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one

(6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 67900993) has the molecular formula C6H8INOS and a molecular weight of 269.11 g/mol. Its IUPAC name is (6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID67900993
Molecular FormulaC6H8INOS
Molecular Weight269.11 g/mol
Exact Mass268.94
IUPAC Name(6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESO=C1C[C@H]2SC(I)CCN12
InChIInChI=1S/C6H8INOS/c7-4-1-2-8-5(9)3-6(8)10-4/h4,6H,1-3H2/t4?,6-/m1/s1
InChIKeyGSTPQLZIGHZBFV-BAFYGKSASA-N
XLogP1.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 174404775
(3S,5R)-3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70593181
3-(chloromethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 22336064
(6R)-4-bromo-3-(bromomethyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 67905301
1-azabicyclo[3.2.0]heptane-4,7-dione
CID 19420326
(5R)-3-(2H-triazol-4-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 142642485
4-amino-1-cyclopentylpiperidin-2-one
CID 83636323
7-(iodomethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 85145376
(6S)-4-methyl-5-oxa-1-azabicyclo[4.2.0]octan-8-one
CID 131850337
3-(4-ethyl-2-oxopiperidin-1-yl)piperidine-2,6-dione
CID 163963632
7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 71324930
1-cyclopropyl-4-propan-2-ylpiperidin-2-one
CID 154930951

Frequently Asked Questions

What is the IUPAC name of (6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 67900993) is (6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one is O=C1C[C@H]2SC(I)CCN12.
What is the InChIKey of (6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is GSTPQLZIGHZBFV-BAFYGKSASA-N. The full InChI is InChI=1S/C6H8INOS/c7-4-1-2-8-5(9)3-6(8)10-4/h4,6H,1-3H2/t4?,6-/m1/s1.
What are the key properties of (6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one?
(6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 269.11 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-iodo-5-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 67900993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).