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

C11H19NO2S — CID 50991460

IUPACN-[(3S)-2-oxothiolan-3-yl]heptanamide
SMILESCCCCCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C11H19NO2S/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyADCZXVKUSUVVSA-VIFPVBQESA-N
MW229.34 g/mol
LogP2.11
Rot. Bonds6

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

N-[(3S)-2-oxothiolan-3-yl]heptanamide (PubChem CID 50991460) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is N-[(3S)-2-oxothiolan-3-yl]heptanamide.

Molecular Properties

Compound NameN-[(3S)-2-oxothiolan-3-yl]heptanamide
PubChem CID50991460
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC NameN-[(3S)-2-oxothiolan-3-yl]heptanamide
SMILESCCCCCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C11H19NO2S/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyADCZXVKUSUVVSA-VIFPVBQESA-N
XLogP2.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxothiolan-3-yl]heptanamide?
The IUPAC name of N-[(3S)-2-oxothiolan-3-yl]heptanamide (CID 50991460) is N-[(3S)-2-oxothiolan-3-yl]heptanamide.
What is the SMILES notation for N-[(3S)-2-oxothiolan-3-yl]heptanamide?
The canonical SMILES for N-[(3S)-2-oxothiolan-3-yl]heptanamide is CCCCCCC(=O)N[C@H]1CCSC1=O.
What is the InChIKey of N-[(3S)-2-oxothiolan-3-yl]heptanamide?
The InChIKey is ADCZXVKUSUVVSA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO2S/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of N-[(3S)-2-oxothiolan-3-yl]heptanamide?
N-[(3S)-2-oxothiolan-3-yl]heptanamide has a molecular weight of 229.34 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxothiolan-3-yl]heptanamide is sourced from PubChem (CID 50991460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).