3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide

C10H15NO3S — CID 10059709

IUPAC3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide
SMILESCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C10H15NO3S/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1
InChIKeyCBTLHSMHNIHVBP-QMMMGPOBSA-N
MW229.30 g/mol
LogP0.89
Rot. Bonds5

About 3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide

3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide (PubChem CID 10059709) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide.

Molecular Properties

Compound Name3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide
PubChem CID10059709
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide
SMILESCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C10H15NO3S/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1
InChIKeyCBTLHSMHNIHVBP-QMMMGPOBSA-N
XLogP0.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(3-oxo-dodecanoyl)-homoserine thiolactone
CID 10935915
(4s)-4-(Decanoylamino)-5-Hydroxy-3,4-Dihydro-2h-Thiophenium
CID 24764435
N-(3-oxo-octanoyl)-homoserine thiolactone
CID 53484106
N-[(3S)-2-oxothiolan-3-yl]dodecanamide
CID 50991458
N-[(3S)-2-oxothiolan-3-yl]octanamide
CID 50905017
N-[(3S)-2-oxothiolan-3-yl]hexanamide
CID 50991459
N-[(3S)-2-oxothiolan-3-yl]heptanamide
CID 50991460
N-[(3S)-2-oxothiolan-3-yl]butanamide
CID 40610542
3-oxo-N-(2-oxothiolan-3-yl)dodecanamide
CID 44265503
N-[(3S)-2-oxothiolan-3-yl]pentanamide
CID 102460977
N-(3-oxo-heptanoyl)-homoserine thiolactone
CID 171120636
N-(2-oxothiolan-3-yl)butanamide
CID 4428038

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide?
The IUPAC name of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide (CID 10059709) is 3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide.
What is the SMILES notation for 3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide?
The canonical SMILES for 3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide is CCCC(=O)CC(=O)N[C@H]1CCSC1=O.
What is the InChIKey of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide?
The InChIKey is CBTLHSMHNIHVBP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1.
What are the key properties of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide?
3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide has a molecular weight of 229.30 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide is sourced from PubChem (CID 10059709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).