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

C11H17NO3S — CID 171120636

IUPAC3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide
SMILESCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C11H17NO3S/c1-2-3-4-8(13)7-10(14)12-9-5-6-16-11(9)15/h9H,2-7H2,1H3,(H,12,14)/t9-/m0/s1
InChIKeyNPRILBGCCQWVLH-VIFPVBQESA-N
MW243.33 g/mol
LogP1.28
Rot. Bonds6

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

3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide (PubChem CID 171120636) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide.

Molecular Properties

Compound Name3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide
PubChem CID171120636
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide
SMILESCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C11H17NO3S/c1-2-3-4-8(13)7-10(14)12-9-5-6-16-11(9)15/h9H,2-7H2,1H3,(H,12,14)/t9-/m0/s1
InChIKeyNPRILBGCCQWVLH-VIFPVBQESA-N
XLogP1.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide?
The IUPAC name of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide (CID 171120636) is 3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide.
What is the SMILES notation for 3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide?
The canonical SMILES for 3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide is CCCCC(=O)CC(=O)N[C@H]1CCSC1=O.
What is the InChIKey of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide?
The InChIKey is NPRILBGCCQWVLH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO3S/c1-2-3-4-8(13)7-10(14)12-9-5-6-16-11(9)15/h9H,2-7H2,1H3,(H,12,14)/t9-/m0/s1.
What are the key properties of 3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide?
3-oxo-N-[(3S)-2-oxothiolan-3-yl]heptanamide has a molecular weight of 243.33 g/mol, XLogP of 1.28, 6 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]heptanamide is sourced from PubChem (CID 171120636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).