5-chloro-N-(3-cyanothiolan-3-yl)pentanamide

C10H15ClN2OS — CID 43519564

IUPAC5-chloro-N-(3-cyanothiolan-3-yl)pentanamide
SMILESN#CC1(NC(=O)CCCCCl)CCSC1
InChIInChI=1S/C10H15ClN2OS/c11-5-2-1-3-9(14)13-10(7-12)4-6-15-8-10/h1-6,8H2,(H,13,14)
InChIKeyPPKCIMPIYHAGJB-UHFFFAOYSA-N
MW246.76 g/mol
LogP1.91
Rot. Bonds5

About 5-chloro-N-(3-cyanothiolan-3-yl)pentanamide

5-chloro-N-(3-cyanothiolan-3-yl)pentanamide (PubChem CID 43519564) has the molecular formula C10H15ClN2OS and a molecular weight of 246.76 g/mol. Its IUPAC name is 5-chloro-N-(3-cyanothiolan-3-yl)pentanamide.

Molecular Properties

Compound Name5-chloro-N-(3-cyanothiolan-3-yl)pentanamide
PubChem CID43519564
Molecular FormulaC10H15ClN2OS
Molecular Weight246.76 g/mol
Exact Mass246.06
IUPAC Name5-chloro-N-(3-cyanothiolan-3-yl)pentanamide
SMILESN#CC1(NC(=O)CCCCCl)CCSC1
InChIInChI=1S/C10H15ClN2OS/c11-5-2-1-3-9(14)13-10(7-12)4-6-15-8-10/h1-6,8H2,(H,13,14)
InChIKeyPPKCIMPIYHAGJB-UHFFFAOYSA-N
XLogP1.91
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3-cyanothiolan-3-yl)butanamide
CID 63309273
methyl N-(3-cyanothiolan-3-yl)carbamate
CID 130878721
N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide
CID 94817918
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
CID 43519561
N-(1-cyanocyclooctyl)hexanamide
CID 54904747
2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide
CID 94797656
N-(1-cyanocyclooctyl)octanamide
CID 60968683
N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide
CID 97015415
N-(4-cyano-1-methylpiperidin-4-yl)hexanamide
CID 54904452
N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
CID 95614706
N-(3-cyanothiolan-3-yl)-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
CID 56782424
N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 71984945

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-cyanothiolan-3-yl)pentanamide?
The IUPAC name of 5-chloro-N-(3-cyanothiolan-3-yl)pentanamide (CID 43519564) is 5-chloro-N-(3-cyanothiolan-3-yl)pentanamide.
What is the SMILES notation for 5-chloro-N-(3-cyanothiolan-3-yl)pentanamide?
The canonical SMILES for 5-chloro-N-(3-cyanothiolan-3-yl)pentanamide is N#CC1(NC(=O)CCCCCl)CCSC1.
What is the InChIKey of 5-chloro-N-(3-cyanothiolan-3-yl)pentanamide?
The InChIKey is PPKCIMPIYHAGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2OS/c11-5-2-1-3-9(14)13-10(7-12)4-6-15-8-10/h1-6,8H2,(H,13,14).
What are the key properties of 5-chloro-N-(3-cyanothiolan-3-yl)pentanamide?
5-chloro-N-(3-cyanothiolan-3-yl)pentanamide has a molecular weight of 246.76 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-cyanothiolan-3-yl)pentanamide is sourced from PubChem (CID 43519564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).