N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide

C13H24ClNOS — CID 106144248

IUPACN-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide
SMILESCC(C)(CCCCl)CNC(=O)C1(C)CCCS1
InChIInChI=1S/C13H24ClNOS/c1-12(2,6-4-8-14)10-15-11(16)13(3)7-5-9-17-13/h4-10H2,1-3H3,(H,15,16)
InChIKeyUNDTWMYBKFBZFP-UHFFFAOYSA-N
MW277.86 g/mol
LogP3.43
Rot. Bonds6

About N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide

N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide (PubChem CID 106144248) has the molecular formula C13H24ClNOS and a molecular weight of 277.86 g/mol. Its IUPAC name is N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide
PubChem CID106144248
Molecular FormulaC13H24ClNOS
Molecular Weight277.86 g/mol
Exact Mass277.13
IUPAC NameN-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide
SMILESCC(C)(CCCCl)CNC(=O)C1(C)CCCS1
InChIInChI=1S/C13H24ClNOS/c1-12(2,6-4-8-14)10-15-11(16)13(3)7-5-9-17-13/h4-10H2,1-3H3,(H,15,16)
InChIKeyUNDTWMYBKFBZFP-UHFFFAOYSA-N
XLogP3.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.86
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-methylthiolane-2-carboxamide
CID 81450452
N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide
CID 114301927
N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide
CID 81451532
N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide
CID 114299643
N-(2-bromoprop-2-enyl)-2-methylthiolane-2-carboxamide
CID 115701886
N-[2-(ethylamino)ethyl]-2-methylthiolane-2-carboxamide
CID 81452022
N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide
CID 107300160
2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81451719
N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide
CID 81450257
N-cyclopropyl-2-methylthiolane-2-carboxamide
CID 80949024
N-(2-aminobutyl)-2-methylthiolane-2-carboxamide
CID 81450732
N-(5-bromo-2,2-dimethylpentyl)-1-methylcyclohexane-1-carboxamide
CID 106145334

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide (CID 106144248) is N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide is CC(C)(CCCCl)CNC(=O)C1(C)CCCS1.
What is the InChIKey of N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide?
The InChIKey is UNDTWMYBKFBZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNOS/c1-12(2,6-4-8-14)10-15-11(16)13(3)7-5-9-17-13/h4-10H2,1-3H3,(H,15,16).
What are the key properties of N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide?
N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide has a molecular weight of 277.86 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,2-dimethylpentyl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 106144248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).