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

C10H17NO2S — CID 50991459

IUPACN-[(3S)-2-oxothiolan-3-yl]hexanamide
SMILESCCCCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C10H17NO2S/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeySVRCTEGNIYMXSN-QMMMGPOBSA-N
MW215.32 g/mol
LogP1.72
Rot. Bonds5

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

N-[(3S)-2-oxothiolan-3-yl]hexanamide (PubChem CID 50991459) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is N-[(3S)-2-oxothiolan-3-yl]hexanamide.

Molecular Properties

Compound NameN-[(3S)-2-oxothiolan-3-yl]hexanamide
PubChem CID50991459
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC NameN-[(3S)-2-oxothiolan-3-yl]hexanamide
SMILESCCCCCC(=O)N[C@H]1CCSC1=O
InChIInChI=1S/C10H17NO2S/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeySVRCTEGNIYMXSN-QMMMGPOBSA-N
XLogP1.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.72
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]hexanamide?
The IUPAC name of N-[(3S)-2-oxothiolan-3-yl]hexanamide (CID 50991459) is N-[(3S)-2-oxothiolan-3-yl]hexanamide.
What is the SMILES notation for N-[(3S)-2-oxothiolan-3-yl]hexanamide?
The canonical SMILES for N-[(3S)-2-oxothiolan-3-yl]hexanamide is CCCCCC(=O)N[C@H]1CCSC1=O.
What is the InChIKey of N-[(3S)-2-oxothiolan-3-yl]hexanamide?
The InChIKey is SVRCTEGNIYMXSN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1.
What are the key properties of N-[(3S)-2-oxothiolan-3-yl]hexanamide?
N-[(3S)-2-oxothiolan-3-yl]hexanamide has a molecular weight of 215.32 g/mol, XLogP of 1.72, 5 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]hexanamide is sourced from PubChem (CID 50991459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).