(5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C10H16N2OS — CID 70599107

IUPAC(5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCCCCC/N=C1\C(=O)N2CCS[C@@H]12
InChIInChI=1S/C10H16N2OS/c1-2-3-4-5-11-8-9(13)12-6-7-14-10(8)12/h10H,2-7H2,1H3/b11-8+/t10-/m0/s1
InChIKeyYWBSMIPHZITPRH-NGPGYTDTSA-N
MW212.32 g/mol
LogP1.53
Rot. Bonds4

About (5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70599107) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is (5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID70599107
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name(5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCCCCC/N=C1\C(=O)N2CCS[C@@H]12
InChIInChI=1S/C10H16N2OS/c1-2-3-4-5-11-8-9(13)12-6-7-14-10(8)12/h10H,2-7H2,1H3/b11-8+/t10-/m0/s1
InChIKeyYWBSMIPHZITPRH-NGPGYTDTSA-N
XLogP1.53
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-pentylimino-1,3-oxazolidin-4-one
CID 136954888
N-butyl-2-(4-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 3359545
6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one
CID 139232075
(6S,7S,7aR)-3-octylimino-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
CID 134148190
6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione
CID 140750328
1,3-dioctylimidazolidin-2-one
CID 19987667
5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CID 118596999
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]octan-1-one
CID 4163378
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]nonan-1-one
CID 5237084
(1R,2S,3S,5R,6R,7R,9S,10R)-11-octyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 10731882
4-ethyl-N-pentyl-1,3-thiazolidin-2-imine
CID 135934584
1,3-dibutylimidazolidin-2-one
CID 20887

Frequently Asked Questions

What is the IUPAC name of (5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70599107) is (5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CCCCC/N=C1\C(=O)N2CCS[C@@H]12.
What is the InChIKey of (5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is YWBSMIPHZITPRH-NGPGYTDTSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-2-3-4-5-11-8-9(13)12-6-7-14-10(8)12/h10H,2-7H2,1H3/b11-8+/t10-/m0/s1.
What are the key properties of (5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 212.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-pentylimino-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70599107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).