4-chloro-N-(3-cyanothiolan-3-yl)butanamide

C9H13ClN2OS — CID 63309273

IUPAC4-chloro-N-(3-cyanothiolan-3-yl)butanamide
SMILESN#CC1(NC(=O)CCCCl)CCSC1
InChIInChI=1S/C9H13ClN2OS/c10-4-1-2-8(13)12-9(6-11)3-5-14-7-9/h1-5,7H2,(H,12,13)
InChIKeyOAAMOVNMXWTBBL-UHFFFAOYSA-N
MW232.74 g/mol
LogP1.52
Rot. Bonds4

About 4-chloro-N-(3-cyanothiolan-3-yl)butanamide

4-chloro-N-(3-cyanothiolan-3-yl)butanamide (PubChem CID 63309273) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 4-chloro-N-(3-cyanothiolan-3-yl)butanamide.

Molecular Properties

Compound Name4-chloro-N-(3-cyanothiolan-3-yl)butanamide
PubChem CID63309273
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name4-chloro-N-(3-cyanothiolan-3-yl)butanamide
SMILESN#CC1(NC(=O)CCCCl)CCSC1
InChIInChI=1S/C9H13ClN2OS/c10-4-1-2-8(13)12-9(6-11)3-5-14-7-9/h1-5,7H2,(H,12,13)
InChIKeyOAAMOVNMXWTBBL-UHFFFAOYSA-N
XLogP1.52
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-cyanothiolan-3-yl)butanamide?
The IUPAC name of 4-chloro-N-(3-cyanothiolan-3-yl)butanamide (CID 63309273) is 4-chloro-N-(3-cyanothiolan-3-yl)butanamide.
What is the SMILES notation for 4-chloro-N-(3-cyanothiolan-3-yl)butanamide?
The canonical SMILES for 4-chloro-N-(3-cyanothiolan-3-yl)butanamide is N#CC1(NC(=O)CCCCl)CCSC1.
What is the InChIKey of 4-chloro-N-(3-cyanothiolan-3-yl)butanamide?
The InChIKey is OAAMOVNMXWTBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c10-4-1-2-8(13)12-9(6-11)3-5-14-7-9/h1-5,7H2,(H,12,13).
What are the key properties of 4-chloro-N-(3-cyanothiolan-3-yl)butanamide?
4-chloro-N-(3-cyanothiolan-3-yl)butanamide has a molecular weight of 232.74 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-cyanothiolan-3-yl)butanamide is sourced from PubChem (CID 63309273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).