N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide

C13H24ClNO3S — CID 78910750

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NC1CS(=O)(=O)CC1Cl)CC(C)(C)C
InChIInChI=1S/C13H24ClNO3S/c1-9(6-13(2,3)4)5-12(16)15-11-8-19(17,18)7-10(11)14/h9-11H,5-8H2,1-4H3,(H,15,16)
InChIKeyKTLNUARRJFZHDT-UHFFFAOYSA-N
MW309.86 g/mol
LogP1.97
Rot. Bonds4

About N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide (PubChem CID 78910750) has the molecular formula C13H24ClNO3S and a molecular weight of 309.86 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide
PubChem CID78910750
Molecular FormulaC13H24ClNO3S
Molecular Weight309.86 g/mol
Exact Mass309.12
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NC1CS(=O)(=O)CC1Cl)CC(C)(C)C
InChIInChI=1S/C13H24ClNO3S/c1-9(6-13(2,3)4)5-12(16)15-11-8-19(17,18)7-10(11)14/h9-11H,5-8H2,1-4H3,(H,15,16)
InChIKeyKTLNUARRJFZHDT-UHFFFAOYSA-N
XLogP1.97
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide (CID 78910750) is N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide is CC(CC(=O)NC1CS(=O)(=O)CC1Cl)CC(C)(C)C.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide?
The InChIKey is KTLNUARRJFZHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO3S/c1-9(6-13(2,3)4)5-12(16)15-11-8-19(17,18)7-10(11)14/h9-11H,5-8H2,1-4H3,(H,15,16).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide has a molecular weight of 309.86 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 78910750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).