2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide

C18H26ClNOS2 — CID 88825504

IUPAC2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide
SMILESCCc1cccc(CC)c1N(CCC1SCCS1)C(=O)C(C)Cl
InChIInChI=1S/C18H26ClNOS2/c1-4-14-7-6-8-15(5-2)17(14)20(18(21)13(3)19)10-9-16-22-11-12-23-16/h6-8,13,16H,4-5,9-12H2,1-3H3
InChIKeyLFMAPFDCCMYVQI-UHFFFAOYSA-N
MW372.00 g/mol
LogP4.97
Rot. Bonds7

About 2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide

2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide (PubChem CID 88825504) has the molecular formula C18H26ClNOS2 and a molecular weight of 372.00 g/mol. Its IUPAC name is 2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide
PubChem CID88825504
Molecular FormulaC18H26ClNOS2
Molecular Weight372.00 g/mol
Exact Mass371.11
IUPAC Name2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide
SMILESCCc1cccc(CC)c1N(CCC1SCCS1)C(=O)C(C)Cl
InChIInChI=1S/C18H26ClNOS2/c1-4-14-7-6-8-15(5-2)17(14)20(18(21)13(3)19)10-9-16-22-11-12-23-16/h6-8,13,16H,4-5,9-12H2,1-3H3
InChIKeyLFMAPFDCCMYVQI-UHFFFAOYSA-N
XLogP4.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.00
LogP ≤ 54.97
H-Bond Donors ≤ 50
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 2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide?
The IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide (CID 88825504) is 2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide.
What is the SMILES notation for 2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide?
The canonical SMILES for 2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide is CCc1cccc(CC)c1N(CCC1SCCS1)C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide?
The InChIKey is LFMAPFDCCMYVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNOS2/c1-4-14-7-6-8-15(5-2)17(14)20(18(21)13(3)19)10-9-16-22-11-12-23-16/h6-8,13,16H,4-5,9-12H2,1-3H3.
What are the key properties of 2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide?
2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide has a molecular weight of 372.00 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide is sourced from PubChem (CID 88825504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).